Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9793 Å / Relative weight: 1
Reflection
Resolution: 1.35→29.77 Å / Num. obs: 66383 / % possible obs: 98 % / Observed criterion σ(I): 2 / Redundancy: 6.6 % / Biso Wilson estimate: 16.423 Å2 / Rmerge(I) obs: 0.04 / Net I/σ(I): 21.8
Reflection shell
Resolution: 1.35→1.42 Å / Redundancy: 6.4 % / Rmerge(I) obs: 0.39 / Mean I/σ(I) obs: 4.2 / % possible all: 97.3
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
iMOSFLM
datareduction
SCALA
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.35→53.2 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.964 / SU B: 1.946 / SU ML: 0.036 / Cross valid method: THROUGHOUT / ESU R: 0.058 / ESU R Free: 0.055 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DISORDERED ATOMS WERE REMOVED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19062
3363
5.1 %
RANDOM
Rwork
0.15862
-
-
-
obs
0.16024
62965
97.68 %
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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