SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AC" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AC" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 5-STRANDED BARREL THIS IS REPRESENTED BY A 6-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: 0.87 Å / Relative weight: 1
Reflection
Resolution: 1.1→41 Å / Num. obs: 100592 / % possible obs: 96 % / Observed criterion σ(I): -3 / Redundancy: 8.4 % / Biso Wilson estimate: 8.9 Å2 / Rmerge(I) obs: 0.11 / Net I/σ(I): 18.2
Reflection shell
Resolution: 1.1→1.16 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.23 / Mean I/σ(I) obs: 3.6 / % possible all: 80.2
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
DENZO
datareduction
SCALEPACK
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.1→40.66 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.935 / SU B: 0.703 / SU ML: 0.019 / Cross valid method: THROUGHOUT / ESU R: 0.034 / ESU R Free: 0.036 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20776
4015
4 %
RANDOM
Rwork
0.18858
-
-
-
obs
0.18933
96577
95.99 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK