Source: SYNCHROTRON / Site: MAX II / Beamline: I911-3 / Wavelength: 1
Detector
Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Feb 1, 2013 / Details: RH-COATED TOROIDAL SI MIRROR
Radiation
Monochromator: DOUBLE CRYSTAL SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.1→39.8 Å / Num. obs: 12042 / % possible obs: 100 % / Observed criterion σ(I): 1.8 / Redundancy: 13.8 % / Rmerge(I) obs: 0.04 / Net I/σ(I): 15.4
Reflection shell
Resolution: 2.1→2.21 Å / Redundancy: 13.9 % / Rmerge(I) obs: 0.17 / Mean I/σ(I) obs: 5.7 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0032
refinement
MOSFLM
datareduction
SCALA
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.1→33.23 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.936 / SU B: 5.32 / SU ML: 0.142 / Cross valid method: THROUGHOUT / ESU R: 0.253 / ESU R Free: 0.188 / 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
0.2261
572
4.8 %
RANDOM
Rwork
0.18999
-
-
-
obs
0.19173
11437
99.96 %
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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: MASK