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.
Monochromator: SI111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 2.2→68 Å / Num. obs: 43998 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 6.2 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 19.4
Reflection shell
Resolution: 2.2→2.32 Å / Redundancy: 6.1 % / Rmerge(I) obs: 0.69 / Mean I/σ(I) obs: 2.5 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
MOSFLM
datareduction
SCALA
datascaling
REFMAC
phasing
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 2.2→97.13 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.915 / SU B: 6.093 / SU ML: 0.156 / Cross valid method: THROUGHOUT / ESU R: 0.224 / ESU R Free: 0.204 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. CL 6 HAS BEEN ADDED UNREFINED WITH AN OCCUPANCY OF 0.25 IN A POSITION PARTIALLY OCCUPIED BY LIGAND RESIDUES 22-25 NEAR THE ACTIVE SITE IN ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. CL 6 HAS BEEN ADDED UNREFINED WITH AN OCCUPANCY OF 0.25 IN A POSITION PARTIALLY OCCUPIED BY LIGAND RESIDUES 22-25 NEAR THE ACTIVE SITE IN BOTH CHAINS APPEARS FLEXIBLE. ELECTRON DENSITY IS NOT WELL-DEFINED AND THIS IS REFLECTED IN THE GEOMETRY OF THE REGION.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.276
2212
5 %
RANDOM
Rwork
0.227
-
-
-
obs
0.23
41732
100 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK