Source: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P14 (MX2) / Wavelength: 0.702949
Detector
Type: DECTRIS PILATUS 2M-F / Detector: PIXEL
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.702949 Å / Relative weight: 1
Reflection
Resolution: 1.7→15 Å / Num. obs: 12140 / % possible obs: 93.4 % / Observed criterion σ(I): 2 / Redundancy: 182 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 84.49
Reflection shell
Resolution: 1.7→1.74 Å / Rmerge(I) obs: 0.57 / Mean I/σ(I) obs: 12.95 / % possible all: 13
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0069
refinement
XDS
datareduction
XSCALE
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.7→56.09 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.959 / SU B: 2.071 / SU ML: 0.07 / Cross valid method: THROUGHOUT / ESU R: 0.108 / ESU R Free: 0.1 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19217
649
5.1 %
RANDOM
Rwork
0.16879
-
-
-
obs
0.16998
12140
93.65 %
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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: BABINET MODEL WITH MASK