Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.933 Å / Relative weight: 1
Reflection
Resolution: 1.83→25 Å / Num. obs: 9014 / % possible obs: 98 % / Observed criterion σ(I): 2 / Redundancy: 3.9 % / Rmerge(I) obs: 0.04 / Net I/σ(I): 31
Reflection shell
Resolution: 1.8→1.83 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.07 / Mean I/σ(I) obs: 17 / % possible all: 94
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0005
refinement
DENZO
datareduction
SCALEPACK
datascaling
AMoRE
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: 2-ZINC INSULIN Resolution: 1.8→41.13 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.935 / SU B: 4.63 / SU ML: 0.068 / Cross valid method: THROUGHOUT / ESU R: 0.303 / ESU R Free: 0.122 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. RESIDUES B21-B24 OCCUPY TWO DISTINCT CONFORMATION IN EACH OF THE TWO MOLECULES IN THE ASYMMETRIC UNIT. THIS ENTRY CONTAINS ATOMS WITH ZERO ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. RESIDUES B21-B24 OCCUPY TWO DISTINCT CONFORMATION IN EACH OF THE TWO MOLECULES IN THE ASYMMETRIC UNIT. THIS ENTRY CONTAINS ATOMS WITH ZERO OCCUPANCY FOR WHICH THE B-FACTORS HAVE BEEN FIXED AT 20.00.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.211
423
4.8 %
RANDOM
Rwork
0.172
-
-
-
obs
0.174
8413
98.1 %
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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: BABINET MODEL WITH MASK