2XJ0
Protein kinase Pim-1 in complex with fragment-4 from crystallographic fragment screen
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-05-29 |
Detector | MARRESEARCH |
Spacegroup name | P 65 |
Unit cell lengths | 96.239, 96.239, 80.457 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 42.110 - 3.100 |
R-factor | 0.2185 |
Rwork | 0.216 |
R-free | 0.26276 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | IN-HOUSE PIM-1 STRUCTURE |
RMSD bond length | 0.002 |
RMSD bond angle | 0.727 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | REFMAC |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.100 | 3.180 |
High resolution limit [Å] | 3.100 | 3.100 |
Rmerge | 0.160 | 0.520 |
Number of reflections | 7338 | |
<I/σ(I)> | 13.2 | 2.1 |
Completeness [%] | 93.8 | 61.8 |
Redundancy | 8.7 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.5 | 0.9 M (NH4)2HPO4, 0.1 M SODIUM CITRATE PH=5.5, 0.2M NACL |