5ORB
Crystal Structure of BAZ2B bromodomain in complex with 1-methyl-cyclopentapyrazole compound 30
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-06-11 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.00 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 80.906, 96.788, 57.820 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.394 - 2.103 |
R-factor | 0.1893 |
Rwork | 0.188 |
R-free | 0.21820 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5dyu |
RMSD bond length | 0.006 |
RMSD bond angle | 0.758 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.394 | 48.394 | 2.169 |
High resolution limit [Å] | 2.103 | 6.634 | 2.103 |
Rmerge | 0.082 | 0.060 | 0.542 |
Rpim | 0.033 | 0.026 | 0.210 |
Number of reflections | 9775 | ||
<I/σ(I)> | 12.7 | 26.1 | 3.9 |
Completeness [%] | 72.1 | 100 | 41.6 |
Redundancy | 7.5 | 7 | 7.2 |
CC(1/2) | 0.996 | 0.937 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG500MME, 2% PEG1000, 2% PEG3350, 10% PEG20000, 2% MPD |