Monochromator: Double-crystal, Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.92024 Å / Relative weight: 1
Reflection
Resolution: 1.88→50.01 Å / Num. obs: 16745 / % possible obs: 71 % / Observed criterion σ(I): 1 / Redundancy: 12.5 % / Biso Wilson estimate: 39.3 Å2 / Rmerge(I) obs: 0.065 / Net I/σ(I): 31.6
Reflection shell
Resolution: 1.88→1.95 Å / Redundancy: 6.4 % / Rmerge(I) obs: 1.048 / Mean I/σ(I) obs: 1.13 / CC1/2: 0.656 / % possible all: 73
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0155
refinement
HKL-2000
datareduction
SCALEPACK
datascaling
PHASER
phasing
Refinement
Method to determine structure: MIR / Resolution: 1.88→50.01 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.934 / SU B: 11.853 / SU ML: 0.159 / Cross valid method: THROUGHOUT / ESU R: 0.184 / ESU R Free: 0.186 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.27915
890
5 %
RANDOM
Rwork
0.19787
-
-
-
obs
0.20178
16745
98.01 %
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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: MASK