5II2
Crystal Structure of the fifth bromodomain of human polybromo (PB1) in complex with 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
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 | 2011-04-05 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.52 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.520, 58.510, 138.230 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.186 - 2.100 |
R-factor | 0.1762 |
Rwork | 0.173 |
R-free | 0.22670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Ensemble of 3MB4 3dai 3hmh 2grc 2oss 2ouo 3d7c 3dwy |
RMSD bond length | 0.016 |
RMSD bond angle | 1.623 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER (2.5.7) |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 24.186 | 24.186 | 2.210 |
High resolution limit [Å] | 2.100 | 6.640 | 2.100 |
Rmerge | 0.127 | 0.072 | 0.368 |
Number of reflections | 20237 | ||
<I/σ(I)> | 9.1 | 4.2 | 2 |
Completeness [%] | 99.0 | 98.1 | 95.3 |
Redundancy | 6.3 | 6.1 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.20M K3(cit) 0.1M BTProp pH 7.5 20.0% PEG 3350 10.0% EtGly |