3BGZ
Human Pim-1 kinase in complex with diphenyl indole inhibitor VX3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2006-03-14 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | P 65 |
Unit cell lengths | 98.130, 98.130, 80.800 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.520 - 2.400 |
R-factor | 0.196 |
Rwork | 0.194 |
R-free | 0.23300 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.500 |
Data reduction software | d*TREK |
Data scaling software | d*TREK (9.4SSI) |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.520 | 19.520 | 2.490 |
High resolution limit [Å] | 2.400 | 5.140 | 2.400 |
Rmerge | 0.081 | 0.046 | 0.410 |
Total number of observations | 12856 | 12914 | |
Number of reflections | 17322 | ||
<I/σ(I)> | 12.1 | 23.6 | 3.8 |
Completeness [%] | 99.9 | 99.8 | 99.7 |
Redundancy | 7.43 | 7.23 | 7.46 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 295 | 1 M ammonium phosphate dibasic, 100 mM citrate, 200 mM sodium chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |