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 |