4HXR
Brd4 Bromodomain 1 complex with N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]THIOPHENE-2-SULFONAMIDE inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-05-08 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.280, 47.280, 78.910 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.557 - 1.530 |
R-factor | 0.1735 |
Rwork | 0.173 |
R-free | 0.19890 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.153 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.1.4) |
Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.557 | 1.570 | |
High resolution limit [Å] | 1.530 | 6.840 | 1.530 |
Rmerge | 0.091 | 0.028 | 0.533 |
Number of reflections | 18865 | 253 | 1365 |
<I/σ(I)> | 17.33 | 43.35 | 4.26 |
Completeness [%] | 99.9 | 98.1 | 100 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 3.6M Na formate, 10% glycerol, vapor diffusion, hanging drop, temperature 293K |