SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-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: 0.933 Å / Relative weight: 1
Reflection
Resolution: 1.2→15 Å / Num. obs: 60648 / % possible obs: 99.9 % / Redundancy: 6.4 % / Biso Wilson estimate: 7.81 Å2 / Rmerge(I) obs: 0.079 / Net I/σ(I): 26.7
Reflection shell
Resolution: 1.2→1.24 Å / Redundancy: 7.7 % / Rmerge(I) obs: 0.171 / Mean I/σ(I) obs: 7.7 / % possible all: 99.6
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Processing
Software
Name
Version
Classification
DENZO
datareduction
SCALEPACK
datascaling
SHARP
phasing
SOLOMON
phasing
REFMAC
5.1.24
refinement
Refinement
Method to determine structure: SIRAS / Resolution: 1.2→15 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.96 / SU B: 0.306 / SU ML: 0.015 / Cross valid method: THROUGHOUT / ESU R: 0.035 / ESU R Free: 0.035 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE LAST ROUND OF REFINEMENT WAS CARRIED OUT AGAINST ALL DATA. RFREE VALUES ARE THOSE RECORDED AFTER THE PENULTIMATE REFINEMENT ROUND.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.162
3022
5.1 %
RANDOM
Rwork
0.147
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-
-
obs
0.147
60556
99.8 %
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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: BABINET MODEL WITH MASK