4LMU
Crystal structure of Pim1 in complex with the inhibitor Quercetin (resulting from displacement of SKF86002)
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 | 2012-10-30 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 1.0 |
Spacegroup name | P 65 |
Unit cell lengths | 97.420, 97.420, 80.580 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.710 - 2.380 |
R-factor | 0.1717 |
Rwork | 0.170 |
R-free | 0.20440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3umw |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER (2.5.1) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 85.191 | 48.710 | 2.510 |
High resolution limit [Å] | 1.981 | 7.530 | 2.380 |
Rmerge | 0.036 | 0.365 | |
Rmeas | 0.041 | 0.408 | |
Rpim | 0.018 | 0.181 | |
Total number of observations | 2829 | 12877 | |
Number of reflections | 17553 | ||
<I/σ(I)> | 14 | 25.2 | 4.3 |
Completeness [%] | 100.0 | 99.6 | 100 |
Redundancy | 5.1 | 4.9 | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 100MM CITRATE BUFFER PH 5.5, 200MM REMARK 280 NACL, 1M NH4HPO4. Co-crystallised in the presence of 2mM SKF86002. Then these crystals were soaked with 2mM inhibitor dissolved in DMSO., VAPOR DIFFUSION, HANGING DROP, temperature 293K |