9GEY
Crystal structure of CREBBP bromodomain in complex with (R,E)-2-methyl-1,2,3,5,9,10,11,12,18,19,22,23-dodecahydro-17H,21H-14,16-etheno-7,26-(metheno)[1,4]diazepino[2,3-l]pyrido[2,1-d][1]oxa[5,17]diazacycloicosine-4,8-dione
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-07-09 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.8731 |
| Spacegroup name | P 1 |
| Unit cell lengths | 28.363, 45.273, 50.073 |
| Unit cell angles | 98.09, 105.54, 90.05 |
Refinement procedure
| Resolution | 44.790 - 1.560 |
| R-factor | 0.1729 |
| Rwork | 0.171 |
| R-free | 0.21100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.177 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21_5207) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.790 | 1.590 |
| High resolution limit [Å] | 1.560 | 1.560 |
| Rmerge | 0.045 | 0.076 |
| Rmeas | 0.054 | 0.090 |
| Rpim | 0.028 | 0.048 |
| Total number of observations | 108737 | 5102 |
| Number of reflections | 30446 | 1485 |
| <I/σ(I)> | 14 | 9.9 |
| Completeness [%] | 90.1 | |
| Redundancy | 3.6 | 3.4 |
| CC(1/2) | 0.996 | 0.990 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2 M Ammonium acetate, 0.1 M Tris pH 8.5, 25% PEG 3,350 |
