Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54178 Å / Relative weight: 1
Reflection
Resolution: 1.9→35 Å / Num. obs: 11445 / % possible obs: 99.9 % / Redundancy: 12.1 % / Rmerge(I) obs: 0.079 / Net I/σ(I): 33.9
Reflection shell
Resolution: 1.9→1.93 Å / Rmerge(I) obs: 0.425 / Mean I/σ(I) obs: 5.7 / % possible all: 99.1
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0072
refinement
HKL-2000
datareduction
HKL-2000
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.9→30.76 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.931 / SU B: 2.598 / SU ML: 0.079 / Cross valid method: THROUGHOUT / ESU R: 0.14 / ESU R Free: 0.132 Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS, SF FILE CONTAINS FRIEDEL PAIRS UNDER I/F_MINUS AND I/F_PLUS COLUMNS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21161
549
4.8 %
RANDOM
Rwork
0.17064
-
-
-
obs
0.17259
10897
99.84 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å