5TB6
Structure of bromodomain of CREBBP with a pyrazolo[4,3-c]pyridin fragment
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 | 2011-05-24 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.52 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 24.450, 45.340, 104.630 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.520 - 1.790 |
R-factor | 0.1749 |
Rwork | 0.172 |
R-free | 0.24350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dwy |
RMSD bond length | 0.016 |
RMSD bond angle | 1.478 |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER (2.1.4) |
Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 21.520 | 21.520 | 1.890 |
High resolution limit [Å] | 1.790 | 5.660 | 1.790 |
Rmerge | 0.048 | 0.539 | |
Rmeas | 0.118 | ||
Rpim | 0.062 | ||
Total number of observations | 37484 | ||
Number of reflections | 11330 | ||
<I/σ(I)> | 8.3 | 4.4 | 1.4 |
Completeness [%] | 97.8 | 97.6 | 97.7 |
Redundancy | 3.3 | 3.3 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.15M KSCN 15% PEG 3350 5% EtGly |