Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97568 Å / Relative weight: 1
Reflection
Resolution: 2.5→53.68 Å / Num. obs: 13427 / % possible obs: 99.8 % / Observed criterion σ(I): 0 / Redundancy: 4.7 % / Rmerge(I) obs: 0.2 / Net I/σ(I): 7.4
Reflection shell
Resolution: 2.5→2.64 Å / Redundancy: 4.7 % / Rmerge(I) obs: 0.41 / Mean I/σ(I) obs: 3 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0113
refinement
MOSFLM
datareduction
SCALA
datascaling
AMoRE
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: NONE Resolution: 2.5→53.68 Å / Cor.coef. Fo:Fc: 0.885 / Cor.coef. Fo:Fc free: 0.803 / SU B: 26.159 / SU ML: 0.294 / Cross valid method: THROUGHOUT / ESU R: 0.915 / ESU R Free: 0.37 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DISORDERED REGIONS WERE NOT MODELED IN THE FINAL STRUCTURE
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.30525
660
4.9 %
RANDOM
Rwork
0.23043
-
-
-
obs
0.23413
12721
99.66 %
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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