3IW6
Human p38 MAP Kinase in Complex with a Benzylpiperazin-Pyrrol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 90 |
| Detector technology | CCD |
| Collection date | 2009-05-01 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.000000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 70.000, 68.740, 74.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.890 - 2.100 |
| R-factor | 0.213 |
| Rwork | 0.210 |
| R-free | 0.27300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1zyj |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.638 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER (1.3.1) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.000 | 2.200 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.091 | 0.445 |
| Number of reflections | 21265 | 2752 |
| <I/σ(I)> | 17.88 | 5.5 |
| Completeness [%] | 99.1 | 99.8 |
| Redundancy | 4.02 | 4.06 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 100mM MES, 20-30% PEG 4000, 50mM n-BOG, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
