5FE8
Crystal structure of human PCAF bromodomain in complex with compound SL1126 (compound 12)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-01-11 |
Detector | Bruker Platinum 135 |
Wavelength(s) | 1.54165 |
Spacegroup name | H 3 |
Unit cell lengths | 99.670, 99.670, 99.625 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 33.210 - 2.100 |
R-factor | 0.19545 |
Rwork | 0.193 |
R-free | 0.23252 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | pdb id 3GG3 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.498 |
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] | 39.600 | 2.210 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.063 | 0.537 |
Number of reflections | 21523 | |
<I/σ(I)> | 17.9 | 2.1 |
Completeness [%] | 99.9 | 99.8 |
Redundancy | 6.9 | 4 |
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 |