6U72
BRD4-BD1 in complex with the cyclic peptide 3.1_2_AcK5toA
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 | 2018-08-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.213, 49.048, 59.146 |
| Unit cell angles | 90.00, 103.87, 90.00 |
Refinement procedure
| Resolution | 46.200 - 2.300 |
| R-factor | 0.212 |
| Rwork | 0.209 |
| R-free | 0.26610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4lyi |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.533 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.200 | 2.360 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 14604 | 1431 |
| <I/σ(I)> | 7.8 | |
| Completeness [%] | 99.9 | |
| Redundancy | 6.7 | |
| CC(1/2) | 0.995 | 0.942 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 5% v/v (+/-)-2-Methyl-2,4-pentanediol, 0.1 M HEPES pH 7.5, 10% w/v Polyethylene glycol 10,000 |
