4Q0O
Crystal Structure of the fifth bromodomain of Human Poly-bromodomain containing protein 1 (PB1) in complex with a hydroxyphenyl-propenone ligand
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 | 2011-12-08 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.52 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 59.210, 139.350, 41.710 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.600 - 1.830 |
R-factor | 0.198 |
Rwork | 0.197 |
R-free | 0.22350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mb4 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.606 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER (2.3.0) |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.605 | 29.605 | 1.930 |
High resolution limit [Å] | 1.830 | 5.790 | 1.830 |
Rmerge | 0.054 | 0.039 | 0.755 |
Total number of observations | 2791 | 12369 | |
Number of reflections | 15658 | ||
<I/σ(I)> | 16.4 | 7.8 | 1 |
Completeness [%] | 99.9 | 98.4 | 99.8 |
Redundancy | 5.7 | 5.1 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 0.20M K3(cit), 0.1M BTProp pH 6.5, 20.0% PEG 3350, 10.0% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K |