SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ... SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, TWO SHEETS ARE DEFINED.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9796 Å / Relative weight: 1
Reflection twin
Crystal-ID
ID
Operator
Domain-ID
Fraction
1
1
H, K, L
1
0.436
1
1
-H, K, -L
2
0.564
Reflection
Resolution: 2.2→50 Å / Num. obs: 74911 / % possible obs: 99.8 % / Observed criterion σ(I): 2.2 / Redundancy: 6.8 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 25.4
Reflection shell
Resolution: 2.2→2.28 Å / Redundancy: 6.1 % / Rmerge(I) obs: 0.33 / Mean I/σ(I) obs: 5.58 / % possible all: 98.2
-
Processing
Software
Name
Version
Classification
REFMAC
5.5.0088
refinement
HKL-2000
datareduction
HKL-2000
datascaling
SOLVE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.2→29.24 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.935 / SU B: 16.253 / SU ML: 0.178 / Cross valid method: THROUGHOUT / ESU R: 0.04 / ESU R Free: 0.031 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.17816
3650
5 %
RANDOM
Rwork
0.15526
-
-
-
obs
0.15641
69108
97.86 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK