6G5N
Crystal structure of human SP100 in complex with bromodomain-focused fragment XS039818e 1-(3-Phenyl-1,2,4-oxadiazol-5-yl)methanamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-09-02 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9200 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 127.879, 45.426, 83.477 |
| Unit cell angles | 90.00, 102.14, 90.00 |
Refinement procedure
| Resolution | 28.490 - 1.765 |
| R-factor | 0.177 |
| Rwork | 0.175 |
| R-free | 0.22030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Internal |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.804 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.6) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1682) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.490 | 1.810 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.065 | 0.667 |
| Rmeas | 0.090 | 0.906 |
| Rpim | 0.062 | 0.610 |
| Number of reflections | 45288 | 3260 |
| <I/σ(I)> | 11 | 1.5 |
| Completeness [%] | 97.7 | 95.6 |
| Redundancy | 3.4 | 3.5 |
| CC(1/2) | 0.997 | 0.642 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.1 | 277.15 | 17-26% PEG20K, 0.1M MES pH 6.1, 2-4% ethylene glycol, 4 days |
