Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9765 Å / Relative weight: 1
Reflection
Resolution: 2→29.5 Å / Num. obs: 27484 / % possible obs: 97 % / Observed criterion σ(I): 0 / Redundancy: 4.9 % / Biso Wilson estimate: 35.4 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 16
Reflection shell
Resolution: 2→2.07 Å / Redundancy: 2.2 % / Rmerge(I) obs: 0.32 / Mean I/σ(I) obs: 3 / % possible all: 87
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
DENZO
datareduction
SCALEPACK
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: INTERNAL STRUCTURE Resolution: 2→30 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.919 / SU B: 9.888 / SU ML: 0.14 / Cross valid method: THROUGHOUT / ESU R: 0.201 / ESU R Free: 0.192 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. SEVERAL DISORDERED REGIONS WERE NOT MODELED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26135
1365
5 %
RANDOM
Rwork
0.20524
-
-
-
obs
0.20487
27313
97.22 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK