Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54 Å / Relative weight: 1
Reflection
Resolution: 1.92→40 Å / Num. obs: 86922 / % possible obs: 99.7 % / Redundancy: 3.2 % / Rmerge(I) obs: 0.104 / Net I/σ(I): 6
Reflection shell
Resolution: 1.92→2.03 Å / Redundancy: 3.1 % / Rmerge(I) obs: 0.323 / Mean I/σ(I) obs: 2.3 / % possible all: 98.5
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0032
refinement
HKL-3000
datareduction
HKL-3000
datascaling
PHASER
phasing
Refinement
Resolution: 1.92→31.9 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.932 / SU B: 4.433 / SU ML: 0.126 / Cross valid method: THROUGHOUT / ESU R: 0.162 / ESU R Free: 0.156 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24519
4183
5 %
RANDOM
Rwork
0.1935
-
-
-
obs
0.19612
79427
99.61 %
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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