5V67
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH Volasertib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-04-20 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 38.240, 42.210, 93.440 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.467 - 1.780 |
R-factor | 0.1532 |
Rwork | 0.150 |
R-free | 0.20770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4o70 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.286 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.467 | 38.467 | 1.830 |
High resolution limit [Å] | 1.780 | 7.960 | 1.780 |
Rmerge | 0.065 | 0.032 | 0.333 |
Rmeas | 0.070 | 0.036 | 0.359 |
Number of reflections | 15100 | 204 | 1106 |
<I/σ(I)> | 21.18 | 43.14 | 5.92 |
Completeness [%] | 100.0 | 99 | 100 |
Redundancy | 7.165 | 5.77 | 7.235 |
CC(1/2) | 0.999 | 0.999 | 0.966 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM Volasertib |