6ULT
BRD2-BD2 in complex with the cyclic peptide 4.2_3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-11-08 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.953724980354 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 77.083, 63.627, 120.339 |
| Unit cell angles | 90.00, 108.39, 90.00 |
Refinement procedure
| Resolution | 42.500 - 2.800 |
| R-factor | 0.287 |
| Rwork | 0.284 |
| R-free | 0.33530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3oni |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.654 |
| 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] | 48.010 | 2.950 |
| High resolution limit [Å] | 2.797 | 2.800 |
| Number of reflections | 27310 | 3757 |
| <I/σ(I)> | 6.4 | |
| Completeness [%] | 98.8 | |
| Redundancy | 3.7 | |
| CC(1/2) | 0.992 | 0.770 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 0.1 M MES monohydrate pH 6.5, 12% w/v Polyethylene glycol 20,000 |
