8DNQ
BRD2-BD1 in complex with cyclic peptide 2.2B
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 | 2018-10-08 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.682, 54.370, 76.924 |
| Unit cell angles | 90.00, 93.85, 90.00 |
Refinement procedure
| Resolution | 44.370 - 1.840 |
| R-factor | 0.2115 |
| Rwork | 0.209 |
| R-free | 0.26140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3oni |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.827 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.17.1_3660: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.370 | 1.880 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rmerge | 0.095 | 0.701 |
| Rmeas | 0.130 | 0.762 |
| Rpim | 0.089 | 0.647 |
| Number of reflections | 29565 | 1801 |
| <I/σ(I)> | 6.9 | 1.3 |
| Completeness [%] | 98.2 | 97.4 |
| Redundancy | 3.7 | 3.6 |
| CC(1/2) | 0.996 | 0.733 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.2 M trimethylamine N-oxide dihydrate, 0.1 M Tris, pH 8.5, 20% w/v PEG2000 MME |
