8K14
X-ray crystal structure of 18a in BRD4(1)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 80 |
Detector technology | PIXEL |
Collection date | 2023-04-23 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97853 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 38.400, 42.380, 90.940 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.470 - 1.280 |
R-factor | 0.16262 |
Rwork | 0.162 |
R-free | 0.17361 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.701 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.470 | 1.300 |
High resolution limit [Å] | 1.280 | 1.280 |
Rmerge | 0.059 | 0.412 |
Rmeas | 0.062 | 0.467 |
Rpim | 0.019 | 0.214 |
Total number of observations | 379045 | 8067 |
Number of reflections | 38973 | 1794 |
<I/σ(I)> | 19.9 | 3.2 |
Completeness [%] | 99.7 | |
Redundancy | 9.7 | 4.5 |
CC(1/2) | 0.999 | 0.878 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.1 M HEPES pH 7.5, 2.0 M Ammonium sulfate |