4QEW
Crystal structure of BRD2(BD2) mutant with ligand ET 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]BUTANOATE)
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 | 52.379, 71.033, 31.979 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.540 - 1.700 |
R-factor | 0.17817 |
Rwork | 0.177 |
R-free | 0.20984 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2dvv |
RMSD bond length | 0.010 |
RMSD bond angle | 1.525 |
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] | 42.200 | 42.200 | 1.730 |
High resolution limit [Å] | 1.700 | 7.970 | 1.700 |
Rmerge | 0.077 | 0.041 | 0.399 |
Number of reflections | 13007 | ||
<I/σ(I)> | 15.2 | 45.75 | 2.63 |
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 6.2 | 10.24 | 3.69 |
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 |