9GET
Crystal structure of CREBBP bromodomain in complex with (R,E)-6-(5-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)pent-1-en-1-yl)-4-methyl-8-(morpholine-4-carbonyl)-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one
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 | 2024-02-24 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.8731 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 40.038, 34.773, 91.268 |
| Unit cell angles | 90.00, 97.51, 90.00 |
Refinement procedure
| Resolution | 38.230 - 1.290 |
| R-factor | 0.1297 |
| Rwork | 0.128 |
| R-free | 0.16670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.335 |
| 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] | 38.230 | 1.310 |
| High resolution limit [Å] | 1.290 | 1.290 |
| Rmerge | 0.073 | 0.403 |
| Rmeas | 0.081 | 0.448 |
| Rpim | 0.034 | 0.191 |
| Total number of observations | 171584 | 7957 |
| Number of reflections | 31357 | 1500 |
| <I/σ(I)> | 12 | 3.9 |
| Completeness [%] | 99.5 | |
| Redundancy | 5.5 | 5.3 |
| CC(1/2) | 0.996 | 0.931 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1 M HEPES pH 7.5, 25% PEG 3,350 |
