5DHJ
PIM1 in complex with Cpd4 (3-methyl-5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridine)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-12-10 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9795 |
Spacegroup name | P 65 |
Unit cell lengths | 97.732, 97.732, 80.839 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 42.320 - 2.457 |
R-factor | 0.1912 |
Rwork | 0.188 |
R-free | 0.24970 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.086 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: dev_256)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.540 |
High resolution limit [Å] | 2.450 | 5.280 | 2.450 |
Rmerge | 0.084 | 0.045 | 0.541 |
Total number of observations | 85131 | ||
Number of reflections | 15774 | ||
<I/σ(I)> | 9.2 | ||
Completeness [%] | 98.5 | 99.8 | 89.3 |
Redundancy | 5.4 | 5.8 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | PEG 4000, 0.2M LiSO4, 0.1M Tris-HCl |