Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.9→45.83 Å / Num. obs: 20943 / % possible obs: 99.9 % / Observed criterion σ(I): 0 / Redundancy: 23.7 % / Rmerge(I) obs: 0.11 / Net I/σ(I): 18.8
Reflection shell
Resolution: 1.9→2 Å / Redundancy: 18.8 % / Rmerge(I) obs: 0.69 / Mean I/σ(I) obs: 4.8 / % possible all: 99.6
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
MOSFLM
datareduction
SCALEIT
datascaling
PHASER
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.9→154.81 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.919 / SU B: 6.662 / SU ML: 0.103 / Cross valid method: THROUGHOUT / ESU R: 0.162 / ESU R Free: 0.158 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT. U VALUES WITH TLS ADDED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25883
676
3.2 %
RANDOM
Rwork
0.20568
-
-
-
obs
0.20727
20156
99.68 %
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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