Source: SYNCHROTRON / Site: MAX II / Beamline: I911-2 / Wavelength: 1.046
Detector
Type: MARRESEARCH / Detector: CCD / Date: Dec 11, 2003
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.046 Å / Relative weight: 1
Reflection
Resolution: 2.7→50 Å / Num. obs: 11131 / % possible obs: 94.2 % / Observed criterion σ(I): 0 / Redundancy: 10 % / Rmerge(I) obs: 0.12 / Net I/σ(I): 4.9
Reflection shell
Resolution: 2.7→2.85 Å / Redundancy: 5.4 % / Rmerge(I) obs: 0.47 / Mean I/σ(I) obs: 1.3 / % possible all: 75.1
-
Processing
Software
Name
Version
Classification
REFMAC
5.2.0001
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: OTHER / Resolution: 2.7→30 Å / Cor.coef. Fo:Fc: 0.914 / Cor.coef. Fo:Fc free: 0.879 / SU B: 12.605 / SU ML: 0.256 / Cross valid method: THROUGHOUT / ESU R Free: 0.39 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.273
563
5.1 %
RANDOM
Rwork
0.225
-
-
-
obs
0.228
10539
93.4 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK