6YQW
BRD9 with 4-chloro-2-methyl-methylamino-pyridazinone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-10-08 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.97630 |
| Spacegroup name | P 1 |
| Unit cell lengths | 24.566, 33.928, 39.623 |
| Unit cell angles | 70.45, 73.63, 74.39 |
Refinement procedure
| Resolution | 27.980 - 1.500 |
| R-factor | 0.2407 |
| Rwork | 0.239 |
| R-free | 0.27630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | In house model |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.20) |
| Refinement software | BUSTER (2.11.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 27.980 | 27.975 | 1.580 |
| High resolution limit [Å] | 1.500 | 4.740 | 1.500 |
| Rmerge | 0.042 | 0.172 | |
| Rmeas | 0.134 | 0.059 | 0.243 |
| Rpim | 0.095 | 0.042 | 0.172 |
| Total number of observations | 819 | 4211 | |
| Number of reflections | 17167 | 506 | 2490 |
| <I/σ(I)> | 5.5 | 6.4 | 4.5 |
| Completeness [%] | 94.3 | 88.5 | 92.8 |
| Redundancy | 1.7 | 1.6 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1M morpheus buffer 3, pH 8.5, 30% morpheus_EDO_p8K, 0.1M morpheus alcohol |
