5FE9
Crystal structure of human PCAF bromodomain in complex with compound SL1122 (compound 13)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-01-05 |
| Detector | Bruker Platinum 135 |
| Wavelength(s) | 1.54167 |
| Spacegroup name | H 3 |
| Unit cell lengths | 100.076, 100.076, 99.821 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 32.720 - 2.350 |
| R-factor | 0.20365 |
| Rwork | 0.201 |
| R-free | 0.25828 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3gg3 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.337 |
| Data reduction software | PROTEUM PLUS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.720 | 2.480 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.076 | 0.622 |
| Number of reflections | 15504 | |
| <I/σ(I)> | 14.4 | 2 |
| Completeness [%] | 99.8 | 98.8 |
| Redundancy | 5.6 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 21-35% PEG 3350, 0.1 M Bis-Tris pH 5.5-7.0 or 21-40% medium-molecular-weight PEG smears (MMW PEG smears) buffered either with 0.1 M Bis-Tris pH 6.0-7.5 or 0.1 M Tris pH 7.5-8.8 |
