5MZ3
P38 ALPHA MUTANT C162S IN COMPLEX WITH CMPD2 [N-(4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(trifluoromethyl)benzamide]
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-08-31 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.0063 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.919, 85.607, 127.468 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.340 - 2.150 |
| R-factor | 0.166 |
| Rwork | 0.165 |
| R-free | 0.19700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.000 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.340 | 2.220 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.083 | 0.476 |
| Number of reflections | 28075 | |
| <I/σ(I)> | 16.3 | 3.51 |
| Completeness [%] | 99.8 | 99.4 |
| Redundancy | 4.78 | 4.86 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 19% PEG8000, 20mM Mg acetate and 0.1M Hepes pH7 |
