Type: ADSC CCD / Detector: CCD / Date: Dec 18, 2004 / Details: BENT MIRROR
Radiation
Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9392 Å / Relative weight: 1
Reflection
Resolution: 1.28→50 Å / Num. obs: 30260 / % possible obs: 99.7 % / Observed criterion σ(I): -3 / Redundancy: 7.4 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 24.14
Reflection shell
Resolution: 1.28→1.36 Å / Redundancy: 5.1 % / Rmerge(I) obs: 0.3 / Mean I/σ(I) obs: 4.9 / % possible all: 98.8
-
Processing
Software
Name
Version
Classification
XDS
datareduction
XSCALE
datascaling
SHELXD
phasing
SHELXE
phasing
REFMAC
5.2.0005
refinement
Refinement
Method to determine structure: OTHER / Resolution: 1.4→45 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.949 / SU B: 1.387 / SU ML: 0.026 / Cross valid method: THROUGHOUT / ESU R: 0.057 / ESU R Free: 0.055 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.169
1195
5.1 %
RANDOM
Rwork
0.13
-
-
-
obs
0.132
22099
99.8 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK