5VBP
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH RO3280
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-03-26 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.125, 59.452, 115.244 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.853 - 1.830 |
Rwork | 0.143 |
R-free | 0.20680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4o74 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.321 |
Data reduction software | HKL |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.000 | 20.000 | 1.860 |
High resolution limit [Å] | 1.830 | 4.940 | 1.830 |
Rmerge | 0.083 | 0.039 | 0.343 |
Rmeas | 0.095 | 0.045 | 0.391 |
Rpim | 0.045 | 0.022 | 0.185 |
Number of reflections | 26316 | ||
<I/σ(I)> | 7.1 | ||
Completeness [%] | 99.9 | 99.8 | 99.9 |
Redundancy | 4.4 | 4.1 | 4.3 |
CC(1/2) | 0.998 | 0.906 |
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 RO3280 |