3BGQ
Human Pim-1 kinase in complex with an triazolo pyridazine inhibitor VX2
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 | 2005-05-31 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0 |
Spacegroup name | P 65 |
Unit cell lengths | 98.340, 98.340, 81.350 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.780 - 2.000 |
R-factor | 0.213 |
Rwork | 0.212 |
R-free | 0.23000 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.600 |
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] | 19.780 | 19.780 | 2.070 |
High resolution limit [Å] | 2.000 | 4.300 | 2.000 |
Rmerge | 0.062 | 0.031 | 0.360 |
Total number of observations | 11379 | 8481 | |
Number of reflections | 30223 | ||
<I/σ(I)> | 10.1 | 25.3 | 2.3 |
Completeness [%] | 99.9 | 99.9 | 99.7 |
Redundancy | 3.58 | 3.68 | 2.8 |
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 NaCl, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |