Group: Atomic model / Database references ...Atomic model / Database references / Derived calculations / Non-polymer description / Structure summary / Version format compliance
Revision 1.2
Nov 30, 2012
Group: Other
Revision 1.3
Aug 7, 2013
Group: Other
Revision 1.4
Oct 23, 2013
Group: Other
Remark 700
SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "HB" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "HB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 6-STRANDED BARREL THIS IS REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
Monochromator: OSMIC MAXFLUX / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.79→50 Å / Num. obs: 29953 / % possible obs: 87.5 % / Observed criterion σ(I): 0 / Redundancy: 2.58 % / Biso Wilson estimate: 23.5 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 25.6
Reflection shell
Resolution: 1.79→1.9 Å / Redundancy: 2.7 % / Rmerge(I) obs: 0.33 / Mean I/σ(I) obs: 8.3 / % possible all: 78.7
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
XDS
datareduction
XDS
datascaling
CCP4
phasing
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 1.79→71.07 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.936 / SU B: 4.52 / SU ML: 0.076 / Cross valid method: THROUGHOUT / ESU R: 0.141 / ESU R Free: 0.13 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.212
1454
5.1 %
RANDOM
Rwork
0.176
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-
-
obs
0.178
27191
85.3 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK