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: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 2.3→96.7 Å / Num. obs: 38321 / % possible obs: 99.9 % / Observed criterion σ(I): 2 / Redundancy: 5.4 % / Biso Wilson estimate: 45.1 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 15
Reflection shell
Resolution: 2.3→2.36 Å / Redundancy: 5.3 % / Rmerge(I) obs: 0.58 / Mean I/σ(I) obs: 2.7 / % 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 / Resolution: 2.3→96.67 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.923 / SU B: 5.835 / SU ML: 0.145 / Cross valid method: THROUGHOUT / ESU R: 0.261 / ESU R Free: 0.199 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. SOME RESIDUE SIDE CHAINS HAVE BEEN MODELLED WITH ALTERNATE CONFORMATIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.234
1918
5.03 %
RANDOM
Rwork
0.211
-
-
-
obs
0.212
38263
99.9 %
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Solvent computation
Ion probe radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK BULK SOLVENT