6G0F
BRD4 (BD1) in complex with docking-derived ligand
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-11-26 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.919740 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.529, 44.329, 78.517 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.258 - 1.618 |
R-factor | 0.1866 |
Rwork | 0.184 |
R-free | 0.22940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mxf |
RMSD bond length | 0.008 |
RMSD bond angle | 1.117 |
Data reduction software | XDS (1.11.2016) |
Data scaling software | XSCALE (1.11.2016) |
Phasing software | PHASER (2.6.1) |
Refinement software | PHENIX (1.10.1-2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.258 | 39.258 | 1.640 |
High resolution limit [Å] | 1.600 | 7.160 | 1.600 |
Rmerge | 0.069 | 0.033 | 0.503 |
Rmeas | 0.072 | 0.034 | 0.536 |
Number of reflections | 17912 | 243 | 1315 |
<I/σ(I)> | 19.45 | 53.58 | 2.92 |
Completeness [%] | 99.9 | 100 | 99.7 |
Redundancy | 12.43 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 1.6 M Tri-sodium citrate pH 6.5, cryo protection: 20% ethylene glycol |