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: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 3→30 Å / Num. obs: 15008 / % possible obs: 99.8 % / Observed criterion σ(I): 0 / Redundancy: 3.12 % / Rmerge(I) obs: 0.15 / Net I/σ(I): 7.46
Reflection shell
Resolution: 3.25→3.3 Å / Redundancy: 3.16 % / Rmerge(I) obs: 0.66 / Mean I/σ(I) obs: 1.98 / % possible all: 99.5
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0070
refinement
XDS
datareduction
XSCALE
datascaling
SHELXD
SHARP
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 3.25→29.24 Å / Cor.coef. Fo:Fc: 0.92 / Cor.coef. Fo:Fc free: 0.894 / SU B: 50.954 / SU ML: 0.378 / Cross valid method: THROUGHOUT / ESU R Free: 0.471 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24
612
5.2 %
RANDOM
Rwork
0.202
-
-
-
obs
0.204
11198
100 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK