Monochromator: SINGLE CRYSTAL, SI(111) / Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.65→24.96 Å / Num. obs: 12608 / % possible obs: 99.6 % / Observed criterion σ(I): 2 / Redundancy: 6.8 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 21.7
Reflection shell
Resolution: 1.65→1.74 Å / Redundancy: 7 % / Rmerge(I) obs: 0.38 / Mean I/σ(I) obs: 4.7 / % possible all: 99.6
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Processing
Software
Name
Version
Classification
REFMAC
5.3.0037
refinement
MOSFLM
datareduction
SCALA
datascaling
autoSHARP
phasing
Refinement
Method to determine structure: MAD Starting model: NONE Resolution: 1.65→56.7 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.928 / SU B: 2.111 / SU ML: 0.075 / Cross valid method: THROUGHOUT / ESU R: 0.114 / ESU R Free: 0.119 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE ZN(II) NUMBER 2 AND ITS BINDING RESIDUES SHOW CERTAIN DISORDER
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.267
658
5 %
RANDOM
Rwork
0.218
-
-
-
obs
0.22
12608
98.5 %
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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