3UMX
Crystal structure of Pim1 kinase in complex with inhibitor (Z)-2-[(1H-indol-3-yl)methylene]-7-(azepan-1-ylmethyl)-6-hydroxybenzofuran-3(2H)-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL41XU |
Synchrotron site | SPring-8 |
Beamline | BL41XU |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-06-08 |
Detector | RAYONIX MX225HE |
Wavelength(s) | 1.0 |
Spacegroup name | P 65 |
Unit cell lengths | 98.214, 98.214, 80.881 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 85.126 - 2.550 |
R-factor | 0.1798 |
Rwork | 0.177 |
R-free | 0.22880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3a99 |
RMSD bond length | 0.020 |
RMSD bond angle | 1.993 |
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] | 85.130 | 85.126 | 2.690 |
High resolution limit [Å] | 2.550 | 8.060 | 2.550 |
Rmerge | 0.074 | 0.039 | 0.404 |
Rmeas | 0.043 | 0.445 | |
Rpim | 0.018 | 0.184 | |
Total number of observations | 2635 | 12156 | |
Number of reflections | 14489 | ||
<I/σ(I)> | 8.3 | 31.8 | 4.6 |
Completeness [%] | 99.4 | 99.4 | 98.9 |
Redundancy | 5.8 | 5.4 | 5.8 |
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 |