Type: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 3, 2013 Details: TWO CYLINDRICAL VERTICAL FOCUSING PARABOLIC MIRRORS
Radiation
Monochromator: DOUBLE CRYSTAL MONOCHROMATOR, SI (111), SI(311) Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 2.2→25 Å / Num. obs: 7836 / % possible obs: 99.9 % / Redundancy: 9.3 % / Biso Wilson estimate: 40.1 Å2 / Rmerge(I) obs: 0.07 / Net I/σ(I): 18.8
Reflection shell
Resolution: 2.2→2.32 Å / Redundancy: 9.6 % / Rmerge(I) obs: 0.58 / Mean I/σ(I) obs: 4 / % possible all: 100
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 2.2→25 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.948 / SU B: 6.245 / SU ML: 0.153 / Cross valid method: THROUGHOUT / ESU R: 0.242 / ESU R Free: 0.186 / 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
0.21477
383
4.7 %
THIN SHELLS
Rwork
0.177
-
-
-
obs
0.17885
7836
99.87 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK