Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.934 Å / Relative weight: 1
Reflection
Resolution: 1.45→62.4 Å / Num. obs: 97940 / % possible obs: 99.9 % / Observed criterion σ(I): 0 / Redundancy: 3.8 % / Biso Wilson estimate: 14.3 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 12.3
Reflection shell
Resolution: 1.45→1.53 Å / Redundancy: 3.5 % / Rmerge(I) obs: 0.45 / Mean I/σ(I) obs: 3.2 / % possible all: 99.3
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
MOSFLM
datareduction
SCALA
datascaling
SHELX
SHARP
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.45→62.38 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.95 / SU B: 1.16 / SU ML: 0.045 / Cross valid method: THROUGHOUT / ESU R: 0.071 / ESU R Free: 0.067 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. SOME RESIDUES HAVE BEEN MODELED WITH MULTIPLE CONFORMATIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20131
4873
5 %
RANDOM
Rwork
0.18823
-
-
-
obs
0.18888
93140
99.87 %
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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