Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.075 Å / Relative weight: 1
Reflection
Resolution: 2.4→80 Å / Num. obs: 68260 / % possible obs: 99.2 % / Observed criterion σ(I): 0 / Redundancy: 6.5 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 12.3
Reflection shell
Resolution: 2.4→2.46 Å / Redundancy: 6.3 % / Rmerge(I) obs: 0.98 / Mean I/σ(I) obs: 1 / % possible all: 98.5
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
HKL-2000
datareduction
Aimless
datascaling
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.4→91.19 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.907 / SU B: 25.517 / SU ML: 0.275 / Cross valid method: THROUGHOUT / ESU R: 0.403 / ESU R Free: 0.291 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.28148
2819
4.1 %
RANDOM
Rwork
0.2076
-
-
-
obs
0.21064
65407
99.15 %
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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