Monochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9793 Å / Relative weight: 1
Reflection
Resolution: 1.4→50 Å / Num. obs: 160376 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 7.6 % / Rmerge(I) obs: 0.104 / Net I/σ(I): 22.2
Reflection shell
Resolution: 1.4→1.42 Å / Redundancy: 6.5 % / Rmerge(I) obs: 0.69 / Mean I/σ(I) obs: 2.9 / % possible all: 100
-
Processing
Software
Name
Version
Classification
SHELX
modelbuilding
ARP/wARP
modelbuilding
REFMAC
5.8.0073
refinement
HKL-3000
datareduction
HKL-3000
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.4→50 Å / Cor.coef. Fo:Fc: 0.978 / Cor.coef. Fo:Fc free: 0.969 / SU B: 2.172 / SU ML: 0.039 / 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
0.17647
4743
3 %
RANDOM
Rwork
0.13612
-
-
-
obs
0.13739
155400
99.85 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK