3UMW
Crystal structure of Pim1 kinase in complex with inhibitor (Z)-2-[(1H-indazol-3-yl)methylene]-6-methoxy-7-(piperazin-1-ylmethyl)benzofuran-3(2H)-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL26B2 |
Synchrotron site | SPring-8 |
Beamline | BL26B2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-01-24 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 1.0 |
Spacegroup name | P 65 |
Unit cell lengths | 98.280, 98.280, 80.641 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 32.170 - 2.080 |
R-factor | 0.1749 |
Rwork | 0.173 |
R-free | 0.20030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3a99 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.506 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.25) |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 32.174 | 32.174 | 2.190 |
High resolution limit [Å] | 2.080 | 6.580 | 2.080 |
Rmerge | 0.078 | 0.027 | 0.391 |
Rmeas | 0.030 | 0.425 | |
Rpim | 0.012 | 0.166 | |
Total number of observations | 5307 | 24767 | |
Number of reflections | 26602 | ||
<I/σ(I)> | 6 | 39.7 | 5.1 |
Completeness [%] | 99.7 | 97.5 | 100 |
Redundancy | 6.4 | 6.2 | 6.4 |
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, vapor diffusion, hanging drop, temperature 293K |