6Q7N
Crystal structure of BH32 alkylated with the mechanistic inhibitor 2-bromoacetophenone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-03-05 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 34.571, 70.549, 53.004 |
| Unit cell angles | 90.00, 103.48, 90.00 |
Refinement procedure
| Resolution | 41.620 - 2.020 |
| R-factor | 0.1985 |
| Rwork | 0.197 |
| R-free | 0.23610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2uw6 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.435 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_3304) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.620 | 2.100 |
| High resolution limit [Å] | 2.020 | 2.020 |
| Rmerge | 0.036 | 0.580 |
| Rmeas | 0.043 | |
| Rpim | 0.023 | 0.370 |
| Number of reflections | 15995 | 1586 |
| <I/σ(I)> | 17.83 | 2.03 |
| Completeness [%] | 98.0 | 98.94 |
| Redundancy | 3.4 | 3.3 |
| CC(1/2) | 0.990 | 0.840 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2 M sodium acetate trihydrate, 0.1 M Tris pH 8.5, 30 % w/v PEG 4000. |
