4IR4
Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone (GSK2834113A)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-10-03 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.699, 96.465, 57.741 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.600 - 2.050 |
| R-factor | 0.18582 |
| Rwork | 0.184 |
| R-free | 0.22760 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g0l |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.577 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.680 | 2.160 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.120 | 0.791 |
| Number of reflections | 14774 | |
| <I/σ(I)> | 7.9 | 2 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 5 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.25 | 277.15 | 32% Low Molecular-Weight PEG Smears, 0.1M MES pH 6.25 (Ligand soaking performed in low-molecular-weight PEG smears stabilizing solution), VAPOR DIFFUSION, SITTING DROP, temperature 277.15K |
