Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: May 23, 2012
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.8 Å / Relative weight: 1
Reflection
Resolution: 1.25→30 Å / Num. obs: 88471 / % possible obs: 99.41 % / Redundancy: 13.51 % / Rmerge(I) obs: 0.11 / Net I/σ(I): 3.5558
Reflection shell
Resolution: 1.25→1.32 Å / Redundancy: 7.44 % / Rmerge(I) obs: 0.38 / Mean I/σ(I) obs: 0.11 / % possible all: 96.35
-
Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
iMOSFLM
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.25→30 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.959 / SU B: 1.186 / SU ML: 0.024 / Cross valid method: THROUGHOUT / ESU R: 0.044 / ESU R Free: 0.042 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18004
4426
5 %
RANDOM
Rwork
0.15869
-
-
-
obs
0.15977
83959
99.36 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK