Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Mar 4, 2009
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.978 Å / Relative weight: 1
Reflection
Resolution: 1.8→35 Å / Num. obs: 32402 / % possible obs: 100 % / Observed criterion σ(I): 0 / Redundancy: 4.9 % / Biso Wilson estimate: 0 Å2 / Rmerge(I) obs: 0.07 / Net I/σ(I): 12.2
Reflection shell
Resolution: 1.8→1.9 Å / Redundancy: 4.9 % / Rmerge(I) obs: 0.67 / Mean I/σ(I) obs: 2 / % possible all: 100
-
Processing
Software
Name
Version
Classification
REFMAC
5.5.0044
refinement
MOSFLM
datareduction
SCALA
datascaling
PHENIX
AUTOSOL
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.8→35 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.967 / SU B: 3.447 / SU ML: 0.047 / Cross valid method: THROUGHOUT / ESU R: 0.068 / ESU R Free: 0.071 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS.ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.17294
3125
8.8 %
RANDOM
Rwork
0.14869
-
-
-
obs
0.15084
32402
97.92 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK