4QEV
Crystal structure of BRD2(BD2) mutant with ligand ME bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]PROPANOATE)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-04-04 |
Detector | Bruker Platinum 135 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 52.516, 71.468, 32.067 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.070 - 1.800 |
R-factor | 0.18902 |
Rwork | 0.187 |
R-free | 0.22614 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2dvv |
RMSD bond length | 0.009 |
RMSD bond angle | 1.479 |
Data reduction software | PROTEUM PLUS (PLUS) |
Data scaling software | PROTEUM PLUS (PLUS) |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 32.100 | 32.000 | 1.830 |
High resolution limit [Å] | 1.800 | 7.860 | 1.800 |
Rmerge | 0.110 | 0.062 | 0.462 |
Number of reflections | 11157 | ||
<I/σ(I)> | 11.3 | 26.98 | 3.06 |
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 6.4 | 8.76 | 3.72 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 0.1M Hepes, 0.2M Imidazole, 41% PEG400, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293K |