Mass: 33064.422 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: PIM1 / Production host: Escherichia coli (E. coli) References: UniProt: P11309, non-specific serine/threonine protein kinase
Monochromator: VariMax HF / 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→30 Å / Num. obs: 19337 / % possible obs: 99.8 % / Redundancy: 7.5 % / Rmerge(I) obs: 0.091 / Net I/σ(I): 9.7
Reflection shell
Resolution: 2.3→2.38 Å / Redundancy: 7.4 % / Rmerge(I) obs: 0.758 / Mean I/σ(I) obs: 2.98 / % possible all: 99.5
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
MOLREP
phasing
HKL-2000
datascaling
SCALEPACK
datascaling
HKL-2000
datareduction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.3→29.61 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.95 / SU B: 6.169 / SU ML: 0.143 / Cross valid method: THROUGHOUT / ESU R: 0.218 / ESU R Free: 0.188 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22448
984
5.1 %
RANDOM
Rwork
0.18155
-
-
-
obs
0.18354
18278
99.74 %
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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