Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Jun 28, 2009
Radiation
Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.03948 Å / Relative weight: 1
Reflection
Resolution: 2.95→56.83 Å / Num. obs: 116208 / % possible obs: 99.9 % / Redundancy: 14.3 % / Rmerge(I) obs: 0.133 / Net I/σ(I): 17.4
Reflection shell
Resolution: 2.95→3.03 Å / Redundancy: 9.6 % / Mean I/σ(I) obs: 2 / Num. unique all: 8359 / % possible all: 98.6
-
Processing
Software
Name
Version
Classification
Blu-Ice
datacollection
SHELX
modelbuilding
REFMAC
5.5.0110
refinement
MOSFLM
datareduction
SCALA
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.95→56.84 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.903 / SU B: 34.934 / SU ML: 0.294 / Cross valid method: THROUGHOUT / ESU R Free: 0.357 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22316
1135
1 %
THIN SHELLS
Rwork
0.17777
-
-
-
obs
0.17833
116208
100 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK