Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97921 Å / Relative weight: 1
Reflection
Resolution: 1.9→30 Å / Num. obs: 26788 / % possible obs: 100 % / Redundancy: 7.1 % / Net I/σ(I): 27.1
Reflection shell
Resolution: 1.9→1.95 Å / Redundancy: 7.1 % / Rmerge(I) obs: 0.437 / Mean I/σ(I) obs: 3 / % possible all: 99.9
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
HKL-2000
datareduction
HKL-2000
datascaling
MOLREP
phasing
Refinement
Resolution: 1.9→24.1 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.935 / SU B: 4.041 / SU ML: 0.119 / Cross valid method: THROUGHOUT / ESU R: 0.163 / ESU R Free: 0.165 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24672
1344
5 %
RANDOM
Rwork
0.17599
-
-
-
obs
0.17952
25336
99.9 %
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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