Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Aug 12, 2010 / Details: MIRRORS
Radiation
Monochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.98793 Å / Relative weight: 1
Reflection
Resolution: 3.25→35.71 Å / Num. obs: 18719 / % possible obs: 99.5 % / Observed criterion σ(I): 4.7 / Redundancy: 6.5 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 11.7
Reflection shell
Resolution: 3.25→3.43 Å / Redundancy: 6.2 % / Rmerge(I) obs: 0.3 / Mean I/σ(I) obs: 4.7 / % possible all: 99.4
-
Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
iMOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.25→93.28 Å / Cor.coef. Fo:Fc: 0.924 / Cor.coef. Fo:Fc free: 0.891 / SU B: 56.4 / SU ML: 0.437 / Cross valid method: THROUGHOUT / ESU R Free: 0.488 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES - WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26633
958
5.1 %
RANDOM
Rwork
0.2164
-
-
-
obs
0.21897
17662
99.1 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK