Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.978 Å / Relative weight: 1
Reflection
Resolution: 1.55→50 Å / Num. obs: 29719 / % possible obs: 100 % / Redundancy: 7.3 % / CC1/2: 0.92 / Rmerge(I) obs: 0.057 / Net I/σ(I): 32.3
Reflection shell
Resolution: 1.55→1.61 Å / Redundancy: 7.3 % / Rmerge(I) obs: 1.32 / Mean I/σ(I) obs: 1.7 / CC1/2: 0.62 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0103
refinement
HKL-3000
datareduction
HKL-3000
datascaling
SHELXD
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.55→33.52 Å / Cor.coef. Fo:Fc: 0.975 / Cor.coef. Fo:Fc free: 0.959 / SU B: 3.238 / SU ML: 0.051 / Cross valid method: THROUGHOUT / ESU R: 0.091 / ESU R Free: 0.078 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18341
1336
4.7 %
RANDOM
Rwork
0.13187
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-
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obs
0.13431
26948
95.25 %
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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: BABINET MODEL WITH MASK