9NN3
BET BRD2-BD1 in complex with peptide 6.2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-04-08 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.728, 66.932, 90.151 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.080 - 1.600 |
| R-factor | 0.1577 |
| Rwork | 0.157 |
| R-free | 0.18180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.106 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.140 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.035 | 0.122 |
| Number of reflections | 42021 | 42020 |
| <I/σ(I)> | 32.3 | |
| Completeness [%] | 99.8 | |
| Redundancy | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291.15 | 0.1 M tri-Sodium citrate pH 5.5 PEG 3000 |
