3GC9
The structure of p38beta C119S, C162S in complex with a dihydroquinazolinone inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-BM |
| Synchrotron site | APS |
| Beamline | 17-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-12-17 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.184, 158.823, 60.874 |
| Unit cell angles | 90.00, 91.59, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.050 |
| R-factor | 0.22443 |
| Rwork | 0.222 |
| R-free | 0.27531 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3gc8 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.315 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.120 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Number of reflections | 45759 | |
| <I/σ(I)> | 8.8 | 1.6 |
| Completeness [%] | 98.5 | 92 |
| Redundancy | 5.3 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 291 | 12-14% PEG 3350, 0.12 M ammonium fluoride, 1% DMSO, 30 uM CTAB, 10-20 mM LiCl, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
