5HQ6
Crystal structure of fragment bound with Brd4
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-09-14 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 31.770, 46.880, 79.100 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.329 - 1.950 |
R-factor | 0.173 |
Rwork | 0.172 |
R-free | 0.20430 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.023 |
Data reduction software | XSCALE |
Data scaling software | XSCALE |
Phasing software | PHASER (2.5.5) |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.400 | 1.950 | |
High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
Rmerge | 0.112 | 0.042 | 0.520 |
Rmeas | 0.133 | 0.050 | 0.615 |
Total number of observations | 62213 | ||
Number of reflections | 17942 | 201 | 1351 |
<I/σ(I)> | 8.41 | 22.11 | 2.67 |
Completeness [%] | 99.5 | 98.5 | 99 |
Redundancy | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 3.6M Naformate, 10% glycerol |