Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 2.71→61.89 Å / Num. obs: 8868 / % possible obs: 99.1 % / Observed criterion σ(I): 0 / Redundancy: 4.7 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 10
Reflection shell
Resolution: 2.71→2.8 Å / Redundancy: 4.8 % / Rmerge(I) obs: 0.42 / Mean I/σ(I) obs: 2.1 / % possible all: 99.1
-
Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
XDS
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: IN-HOUSE MODEL Resolution: 2.71→61.89 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.904 / SU B: 11.721 / SU ML: 0.231 / Cross valid method: THROUGHOUT / ESU R: 0.573 / ESU R Free: 0.323 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT. U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2525
421
4.7 %
RANDOM
Rwork
0.17309
-
-
-
obs
0.17676
8444
98.26 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK