Group: Atomic model / Database references ...Atomic model / Database references / Derived calculations / Refinement description / Structure summary
Remark 700
SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA", "BA" IN EACH CHAIN ON SHEET RECORDS ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA", "BA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 7-STRANDED BARREL THIS IS REPRESENTED BY A 8-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.976255 Å / Relative weight: 1
Reflection
Resolution: 1.97→73.32 Å / Num. obs: 66543 / % possible obs: 82.7 % / Observed criterion σ(I): 1.1 / Redundancy: 2.5 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 9.1
Reflection shell
Resolution: 1.97→2.08 Å / Redundancy: 2.5 % / Rmerge(I) obs: 0.47 / Mean I/σ(I) obs: 1.5 / % possible all: 65.9
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Processing
Software
Name
Version
Classification
REFMAC
5.4.0062
refinement
MOSFLM
datareduction
SCALA
datascaling
SHELXCD
phasing
Refinement
Method to determine structure: SIRAS Starting model: NONE Resolution: 1.97→73.32 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.925 / SU B: 9.577 / SU ML: 0.127 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.205 / ESU R Free: 0.181 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DISORDERED REGIONS WERE NOT MODELED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2405
2766
5.1 %
RANDOM
Rwork
0.19339
-
-
-
obs
0.19577
51992
82.29 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK