4LM5
Crystal structure of Pim1 in complex with 2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol (resulting from displacement of SKF86002)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2009-10-02 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54 |
Spacegroup name | P 65 |
Unit cell lengths | 97.677, 97.677, 80.781 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 29.728 - 2.250 |
R-factor | 0.1578 |
Rwork | 0.156 |
R-free | 0.19790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3umw |
RMSD bond length | 0.013 |
RMSD bond angle | 1.266 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER (2.1.2) |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 84.590 | 29.728 | 2.370 |
High resolution limit [Å] | 2.250 | 7.120 | 2.250 |
Rmerge | 0.033 | 0.412 | |
Rmeas | 0.034 | 0.421 | |
Rpim | 0.007 | 0.090 | |
Total number of observations | 14701 | 66923 | |
Number of reflections | 20902 | ||
<I/σ(I)> | 39.8 | 96.9 | 9.3 |
Completeness [%] | 100.0 | 98.8 | 100 |
Redundancy | 22.5 | 21.4 | 22.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 100MM CITRATE BUFFER PH 5.5, 200MM NACL, 1M NH4HPO4. Co-crystallised in the presence of 2mM SKF86002. Then these crystals were soaked with 2mM inhibitor dissolved in DMSO., VAPOR DIFFUSION, HANGING DROP, temperature 293K |