5I40
BRD9 in complex with Cpd1 (6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 173 |
Detector technology | CCD |
Collection date | 2014-01-01 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.97915 |
Spacegroup name | P 1 |
Unit cell lengths | 24.580, 33.745, 39.503 |
Unit cell angles | 70.47, 73.32, 74.52 |
Refinement procedure
Resolution | 23.120 - 1.040 |
R-factor | 0.1333 |
Rwork | 0.132 |
R-free | 0.15950 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.699 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.240 | 1.080 |
High resolution limit [Å] | 1.040 | 1.780 | 1.040 |
Rmerge | 0.041 | 0.036 | 0.452 |
Rmeas | 0.051 | ||
Rpim | 0.029 | ||
Total number of observations | 145238 | ||
Number of reflections | 49565 | ||
<I/σ(I)> | 10.5 | ||
Completeness [%] | 91.8 | 94.5 | 85.4 |
Redundancy | 2.9 | 2.9 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277.1 | 0.2 M sodium formate 10-15% PEG3350 |