Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Feb 2, 2014
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9184 Å / Relative weight: 1
Reflection
Resolution: 1.06→20 Å / Num. obs: 36759 / % possible obs: 99.8 % / Redundancy: 4.5 % / Rsym value: 0.068 / Net I/σ(I): 23.9
Reflection shell
Resolution: 1.06→1.08 Å / Redundancy: 4.1 % / Rmerge(I) obs: 0.6 / Mean I/σ(I) obs: 2.2 / % possible all: 99.7
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0124
refinement
DENZO
datareduction
SCALEPACK
datascaling
SHELXD
phasing
Refinement
Method to determine structure: AB INITIO PHASING / Resolution: 1.06→20 Å / Cor.coef. Fo:Fc: 0.976 / Cor.coef. Fo:Fc free: 0.969 / SU B: 1.262 / SU ML: 0.028 / Cross valid method: THROUGHOUT / ESU R: 0.04 / ESU R Free: 0.039 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19328
1464
4 %
RANDOM
Rwork
0.1631
-
-
-
obs
0.16437
35227
99.75 %
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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