5FDZ
Crystal structure of human PCAF bromodomain in complex with compound BDOMB00091a (compound 14)
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 | 2011-09-30 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.54178 |
Spacegroup name | H 3 |
Unit cell lengths | 99.770, 99.770, 100.900 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.860 - 2.400 |
R-factor | 0.2139 |
Rwork | 0.212 |
R-free | 0.24386 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | pdb id 3GG3 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.285 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.980 | 2.530 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.053 | 0.633 |
Number of reflections | 14615 | |
<I/σ(I)> | 15.7 | 2.1 |
Completeness [%] | 99.8 | 100 |
Redundancy | 4.1 | 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 |