4NR4
Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole 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 | 2011-10-11 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.870, 57.110, 82.840 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.430 - 1.690 |
R-factor | 0.1564 |
Rwork | 0.155 |
R-free | 0.19160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dwy |
RMSD bond length | 0.016 |
RMSD bond angle | 1.578 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER (2.1.4) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 26.430 | 26.430 | 1.780 |
High resolution limit [Å] | 1.690 | 5.340 | 1.690 |
Rmerge | 0.046 | 0.039 | 0.131 |
Total number of observations | 3553 | 14846 | |
Number of reflections | 28319 | ||
<I/σ(I)> | 18 | 8.4 | 5.4 |
Completeness [%] | 98.5 | 99.1 | 96.6 |
Redundancy | 3.8 | 3.5 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 0.1M MgCl, 0.1M Tris pH 8.0, 20% PEG 6K, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K |