5VUA
Pim1 Kinase in complex with a benzofuranone inhibitor
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 | 98.140, 98.140, 80.510 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 32.124 - 2.200 |
R-factor | 0.1671 |
Rwork | 0.166 |
R-free | 0.19600 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.861 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.25) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.8.1_1168) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 32.125 | 32.125 | 2.320 |
High resolution limit [Å] | 2.200 | 6.960 | 2.200 |
Rmerge | 0.077 | 0.019 | 0.380 |
Rmeas | 0.084 | 0.021 | 0.414 |
Rpim | 0.033 | 0.009 | 0.164 |
Total number of observations | 143178 | 4465 | 20771 |
Number of reflections | 22490 | ||
<I/σ(I)> | 17.3 | 37.2 | 5.5 |
Completeness [%] | 100.0 | 99.1 | 100 |
Redundancy | 6.4 | 6 | 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 |