6FFF
Human BRD2 C-terminal bromodomain with (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-10-02 |
| Detector | RIGAKU SATURN A200 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 71.937, 52.685, 32.188 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.740 - 1.670 |
| R-factor | 0.17535 |
| Rwork | 0.174 |
| R-free | 0.20991 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.922 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.660 | 1.760 |
| High resolution limit [Å] | 1.670 | 1.670 |
| Rmerge | 0.017 | 0.070 |
| Number of reflections | 13701 | |
| <I/σ(I)> | 56 | 18.2 |
| Completeness [%] | 93.3 | 87.9 |
| Redundancy | 4.9 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1M MES, pH6.5 30% PEG300 |
