5KGK
Crystal structure of PIM1 with inhibitor: 3-(4-methoxyphenyl)-1~{H}-pyrazol-5-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-07-25 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.91730 |
Spacegroup name | P 65 |
Unit cell lengths | 98.330, 98.330, 81.795 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 58.990 - 2.660 |
R-factor | 0.188 |
Rwork | 0.187 |
R-free | 0.20600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dtk |
RMSD bond length | 0.010 |
RMSD bond angle | 0.990 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 58.990 | 2.800 |
High resolution limit [Å] | 2.660 | 2.660 |
Rmerge | 0.047 | 0.502 |
Number of reflections | 13046 | |
<I/σ(I)> | 35.2 | 4.3 |
Completeness [%] | 100.0 | 100 |
Redundancy | 9.3 | 8.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 293 | 18% PEG 3350, 0.2 M Na2SO4, 6% ethylene glycol, 0.1 M Tris, pH 7.3 |