-
1
-
-
0033954256
-
The Protein Data Bank
-
Berman HM, et al. (2000) The Protein Data Bank. Nucleic Acids Res 28(1):235-242.
-
(2000)
Nucleic Acids Res
, vol.28
, Issue.1
, pp. 235-242
-
-
Berman, H.M.1
-
2
-
-
33750639728
-
Cambridge Crystallographic Database
-
Kennard O (1981) Cambridge Crystallographic Database. Acta Crystallogr A 37:C343.
-
(1981)
Acta Crystallogr A
, vol.37
, pp. C343
-
-
Kennard, O.1
-
3
-
-
0029644940
-
Where freedom is given, liberties are taken
-
Kleywegt GJ, Jones TA (1995) Where freedom is given, liberties are taken. Structure 3(6):535-540.
-
(1995)
Structure
, vol.3
, Issue.6
, pp. 535-540
-
-
Kleywegt, G.J.1
Jones, T.A.2
-
4
-
-
0030586823
-
Checking your imagination: Applications of the free R value
-
Kleywegt GJ, Brünger AT (1996) Checking your imagination: Applications of the free R value. Structure 4(8):897-904.
-
(1996)
Structure
, vol.4
, Issue.8
, pp. 897-904
-
-
Kleywegt, G.J.1
Brünger, A.T.2
-
5
-
-
0026597444
-
Free R value: A novel statistical quantity for assessing the accuracy of crystal structures
-
Brünger AT (1992) Free R value: A novel statistical quantity for assessing the accuracy of crystal structures. Nature 355(6359):472-475.
-
(1992)
Nature
, vol.355
, Issue.6359
, pp. 472-475
-
-
Brünger, A.T.1
-
6
-
-
0030767713
-
Free R value: Cross-validation in crystallography
-
Brünger AT (1997) Free R value: Cross-validation in crystallography. Methods Enzymol 277:366-396.
-
(1997)
Methods Enzymol
, vol.277
, pp. 366-396
-
-
Brünger, A.T.1
-
9
-
-
0000629975
-
Cross-validatory choice and assessment of stratistical predictions
-
Stone M (1974) Cross-validatory choice and assessment of stratistical predictions. J R Stat Soc B 36:111-147.
-
(1974)
J R Stat Soc B
, vol.36
, pp. 111-147
-
-
Stone, M.1
-
10
-
-
77951623055
-
Super-resolution biomolecular crystallography with low-resolution data
-
Schröder GF, Levitt M, Brunger AT (2010) Super-resolution biomolecular crystallography with low-resolution data. Nature 464(7292):1218-1222.
-
(2010)
Nature
, vol.464
, Issue.7292
, pp. 1218-1222
-
-
Schröder, G.F.1
Levitt, M.2
Brunger, A.T.3
-
11
-
-
84861965030
-
Improving the accuracy of macromolecular structure refinement at 7 Å resolution
-
Brunger AT, et al. (2012) Improving the accuracy of macromolecular structure refinement at 7 Å resolution. Structure 20(6):957-966.
-
(2012)
Structure
, vol.20
, Issue.6
, pp. 957-966
-
-
Brunger, A.T.1
-
12
-
-
69949128280
-
Averaged kick maps: Less noise, more signal... and probably less bias
-
Pražnikar J, Afonine PV, Gunčar G, Adams PD, Turk D (2009) Averaged kick maps: less noise, more signal... and probably less bias.. . .. Acta Crystallogr D Biol Crystallogr 65(Pt 9):921-931.
-
(2009)
Acta Crystallogr D Biol Crystallogr
, vol.65
, Issue.9
, pp. 921-931
-
-
Pražnikar, J.1
Afonine, P.V.2
Gunčar, G.3
Adams, P.D.4
Turk, D.5
-
13
-
-
84922361077
-
The PDB-REDO server for macromolecular structure model optimization
-
Joosten RP, Long F, Murshudov GN, Perrakis A (2014) The PDB-REDO server for macromolecular structure model optimization. IUCrJ 1(Pt 4):213-220.
-
(2014)
IUCrJ
, vol.1
, Issue.4
, pp. 213-220
-
-
Joosten, R.P.1
Long, F.2
Murshudov, G.N.3
Perrakis, A.4
-
14
-
-
0001897686
-
Assessment of phase accuracy by cross validation: The free R value. Methods and applications
-
Brünger AT (1993) Assessment of phase accuracy by cross validation: The free R value. Methods and applications. Acta Crystallogr D Biol Crystallogr 49(Pt 1):24-36.
-
(1993)
Acta Crystallogr D Biol Crystallogr
, vol.49
, Issue.1
, pp. 24-36
-
-
Brünger, A.T.1
-
15
-
-
84977303434
-
R-free likelihood-based estimates of errors for phases calculated from atomic models
-
Lunin V, Skovoroda T (1995) R-free likelihood-based estimates of errors for phases calculated from atomic models. Acta Crystallogr A 51(Pt 6):880-887.
-
(1995)
Acta Crystallogr A
, vol.51
, Issue.6
, pp. 880-887
-
-
Lunin, V.1
Skovoroda, T.2
-
16
-
-
0032212015
-
Incorporation of prior phase information strengthens maximum-likelihood structure refinement
-
Pt 2
-
Pannu NS, Murshudov GN, Dodson EJ, Read RJ (1998) Incorporation of prior phase information strengthens maximum-likelihood structure refinement. Acta Crystallogr D Biol Crystallogr 54(Pt 6 Pt 2):1285-1294.
-
(1998)
Acta Crystallogr D Biol Crystallogr
, vol.54
, pp. 1285-1294
-
-
Pannu, N.S.1
Murshudov, G.N.2
Dodson, E.J.3
Read, R.J.4
-
17
-
-
84945737762
-
A leisurely look at the bootstrap, the jackknife, and cross-validation
-
Efron B, Gong G (1983) A leisurely look at the bootstrap, the jackknife, and cross-validation. Am Stat 37:6-48.
-
(1983)
Am Stat
, vol.37
, pp. 6-48
-
-
Efron, B.1
Gong, G.2
-
19
-
-
0034057892
-
Rfree and the rfree ratio. II. Calculation Of the expected values and variances of cross-validation statistics in macromolecular least-squares refinement
-
Tickle IJ, Laskowski RA, Moss DS (2000) Rfree and the rfree ratio. II. Calculation Of the expected values and variances of cross-validation statistics in macromolecular least-squares refinement. Acta Crystallogr D Biol Crystallogr 56(Pt 4):442-450.
-
(2000)
Acta Crystallogr D Biol Crystallogr
, vol.56
, Issue.4
, pp. 442-450
-
-
Tickle, I.J.1
Laskowski, R.A.2
Moss, D.S.3
-
20
-
-
0001552995
-
Cross-validation, the jackknife, and the bootstrap: Excess error estimation in forward logistic regression
-
Gong G (1986) Cross-validation, the jackknife, and the bootstrap: Excess error estimation in forward logistic regression. J Am Stat Assoc 81:108-113.
-
(1986)
J Am Stat Assoc
, vol.81
, pp. 108-113
-
-
Gong, G.1
-
21
-
-
84893240902
-
Refinement of macromolecular structures against neutron data with SHELXL2013
-
Gruene T, Hahn HW, Luebben AV, Meilleur F, Sheldrick GM (2014) Refinement of macromolecular structures against neutron data with SHELXL2013. J Appl Cryst 47(Pt 1):462-466.
-
(2014)
J Appl Cryst
, vol.47
, pp. 462-466
-
-
Gruene, T.1
Hahn, H.W.2
Luebben, A.V.3
Meilleur, F.4
Sheldrick, G.M.5
-
22
-
-
84893106996
-
Pharmaceutical hydrates under ambient conditions from high-pressure seeds: A case study of GABA monohydrate
-
Fabbiani FP, Buth G, Levendis DC, Cruz-Cabeza AJ (2014) Pharmaceutical hydrates under ambient conditions from high-pressure seeds: A case study of GABA monohydrate. Chem Commun (Camb) 50(15):1817-1819.
-
(2014)
Chem Commun (Camb)
, vol.50
, Issue.15
, pp. 1817-1819
-
-
Fabbiani, F.P.1
Buth, G.2
Levendis, D.C.3
Cruz-Cabeza, A.J.4
-
23
-
-
84916925081
-
Free kick instead of cross-validation in maximum-likelihood refinement of macromolecular crystal structures
-
Pražnikar J, Turk D (2014) Free kick instead of cross-validation in maximum-likelihood refinement of macromolecular crystal structures. Acta Crystallogr D Biol Crystallogr 70(Pt 12):3124-3134.
-
(2014)
Acta Crystallogr D Biol Crystallogr
, vol.70
, Issue.12
, pp. 3124-3134
-
-
Pražnikar, J.1
Turk, D.2
-
24
-
-
85083939818
-
MAIN 2011: Refining against all diffraction data - Free of R-free
-
Turk D (2011) MAIN 2011: Refining against all diffraction data - free of R-free. Acta Crystallogr A 67:C598.
-
(2011)
Acta Crystallogr A
, vol.67
, pp. C598
-
-
Turk, D.1
-
25
-
-
85080718150
-
-
Available at Accessed November 25, 2014
-
Tickle I (2015) CCP4 Bulletin Board. Available at www.ccp4.ac.uk/ccp4bb.php. Accessed November 25, 2014.
-
(2015)
CCP4 Bulletin Board
-
-
Tickle, I.1
-
26
-
-
0001388361
-
Largest likely value for the reliability index
-
Wilson A (1950) Largest likely value for the reliability index. Acta Crystallogr 3:397-398.
-
(1950)
Acta Crystallogr
, vol.3
, pp. 397-398
-
-
Wilson, A.1
-
27
-
-
16644403417
-
Introduction to macromolecular refinement
-
Pt 1
-
Tronrud DE (2004) Introduction to macromolecular refinement. Acta Crystallogr D Biol Crystallogr 60(Pt 12 Pt 1):2156-2168.
-
(2004)
Acta Crystallogr d Biol Crystallogr
, vol.60
, pp. 2156-2168
-
-
Tronrud, D.E.1
-
28
-
-
79953763877
-
REFMAC5 for the refinement of macromolecular crystal structures
-
Murshudov GN, et al. (2011) REFMAC5 for the refinement of macromolecular crystal structures. Acta Crystallogr D Biol Crystallogr 67(Pt 4):355-367.
-
(2011)
Acta Crystallogr D Biol Crystallogr
, vol.67
, Issue.4
, pp. 355-367
-
-
Murshudov, G.N.1
-
29
-
-
76449098262
-
PHENIX: A comprehensive Python-based system for macromolecular structure solution
-
Adams PD, et al. (2010) PHENIX: A comprehensive Python-based system for macromolecular structure solution. Acta Crystallogr D Biol Crystallogr 66(Pt 2):213-221.
-
(2010)
Acta Crystallogr D Biol Crystallogr
, vol.66
, Issue.2
, pp. 213-221
-
-
Adams, P.D.1
-
30
-
-
84892364805
-
De novo protein crystal structure determination from X-ray free-electron laser data
-
Barends TR, et al. (2014) De novo protein crystal structure determination from X-ray free-electron laser data. Nature 505(7482):244-247.
-
(2014)
Nature
, vol.505
, Issue.7482
, pp. 244-247
-
-
Barends, T.R.1
-
31
-
-
84937680539
-
Experimental charge density studies: Discard valid data and overfit?
-
Herbst-Irmer R (2014) Experimental charge density studies: Discard valid data and overfit? Acta Crystallogr A 70:C282.
-
(2014)
Acta Crystallogr A
, vol.70
, pp. C282
-
-
Herbst-Irmer, R.1
-
32
-
-
84903287320
-
One-electron-mediated rearrangements of 2,3-disiladicarbene
-
Mondal KC, et al. (2014) One-electron-mediated rearrangements of 2,3-disiladicarbene. J Am Chem Soc 136(25):8919-8922.
-
(2014)
J Am Chem Soc
, vol.136
, Issue.25
, pp. 8919-8922
-
-
Mondal, K.C.1
-
33
-
-
84858022129
-
Electrostatic properties of nine fluoroquinolone antibiotics derived directly from their crystal structure refinements
-
Holstein J, Hubschle C, Dittrich B (2012) Electrostatic properties of nine fluoroquinolone antibiotics derived directly from their crystal structure refinements. CrystEngComm 14:2520-2531.
-
(2012)
CrystEngComm
, vol.14
, pp. 2520-2531
-
-
Holstein, J.1
Hubschle, C.2
Dittrich, B.3
-
34
-
-
84930636169
-
Structure of hormaomycin, a naturally occurring cyclic octadepsipeptide, in the crystal
-
Gruene T, Sheldrick G, Zlatopolskiy B, Kozhushkov S, de Meijere A (2014) Structure of hormaomycin, a naturally occurring cyclic octadepsipeptide, in the crystal. Z Naturforsch B 69b:945-949.
-
(2014)
Z Naturforsch B
, vol.69 B
, pp. 945-949
-
-
Gruene, T.1
Sheldrick, G.2
Zlatopolskiy, B.3
Kozhushkov, S.4
De Meijere, A.5
-
35
-
-
52049087315
-
An abnormal pK(a) value of internal histidine of the insulin molecule revealed by neutron crystallographic analysis
-
Ishikawa T, et al. (2008) An abnormal pK(a) value of internal histidine of the insulin molecule revealed by neutron crystallographic analysis. Biochem Biophys Res Commun 376(1):32-35.
-
(2008)
Biochem Biophys Res Commun
, vol.376
, Issue.1
, pp. 32-35
-
-
Ishikawa, T.1
|