Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9763 Å / Relative weight: 1
Reflection
Resolution: 1.55→69.7 Å / Num. obs: 53454 / % possible obs: 100 % / Redundancy: 10 % / Biso Wilson estimate: 14 Å2 / Rpim(I) all: 0.056 / Rsym value: 0.116 / Net I/σ(I): 15.3
Reflection shell
Resolution: 1.55→1.59 Å / Mean I/σ(I) obs: 3.3 / Num. unique obs: 2609 / Rpim(I) all: 0.26 / Rsym value: 0.79 / % possible all: 99.9
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
Aimless
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: ab initio model from Rosetta Resolution: 1.55→69.67 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.945 / SU B: 1.387 / SU ML: 0.05 / Cross valid method: THROUGHOUT / ESU R: 0.08 / ESU R Free: 0.081 / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19831
2714
5.1 %
RANDOM
Rwork
0.16584
-
-
-
obs
0.16746
50696
99.95 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å