4BZN
Crystal structure of PIM1 in complex with a Pyrrolo(1,2-a)Pyrazinone inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-04-29 |
Detector | MARRESEARCH |
Spacegroup name | P 65 |
Unit cell lengths | 96.802, 96.802, 79.995 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 1.900 |
R-factor | 0.17766 |
Rwork | 0.177 |
R-free | 0.19879 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1yxt |
RMSD bond length | 0.008 |
RMSD bond angle | 1.341 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.060 | 0.470 |
Number of reflections | 33517 | |
<I/σ(I)> | 12.3 | 2.7 |
Completeness [%] | 99.7 | 99.6 |
Redundancy | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 20% PEG 3350K, 0.3 M NACL, 0.1 M TRISHCL PH 7.6 |