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: DIAMOND (111), GE(220) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9333 Å / Relative weight: 1
Reflection
Resolution: 1.8→41.14 Å / Num. obs: 38252 / % possible obs: 100 % / Observed criterion σ(I): 1 / Redundancy: 8 % / Rmerge(I) obs: 0.12 / Net I/σ(I): 15.6
Reflection shell
Resolution: 1.8→1.9 Å / Redundancy: 8.1 % / Rmerge(I) obs: 0.59 / Mean I/σ(I) obs: 3.3 / % possible all: 100
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Processing
Software
Name
Version
Classification
MOSFLM
datareduction
SCALA
datascaling
SHELXD
phasing
SHELXE
phasing
REFMAC
5.4.0077
refinement
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.8→41.78 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.946 / SU B: 2.021 / SU ML: 0.063 / Cross valid method: THROUGHOUT / ESU R: 0.105 / ESU R Free: 0.1 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.184
1917
5 %
RANDOM
Rwork
0.155
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-
-
obs
0.157
36318
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