7WX2
CBP-BrD complexed with NEO2734
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-27 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97919 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 34.301, 49.745, 80.839 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.670 - 1.240 |
| R-factor | 0.1821 |
| Rwork | 0.181 |
| R-free | 0.19950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mqk |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.912 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 26.670 | 26.660 | 1.270 |
| High resolution limit [Å] | 1.240 | 5.550 | 1.240 |
| Rmerge | 0.048 | 0.029 | 0.136 |
| Rmeas | 0.051 | 0.036 | 0.166 |
| Rpim | 0.017 | 0.020 | 0.090 |
| Total number of observations | 2551 | 6150 | |
| Number of reflections | 38564 | 485 | 2067 |
| <I/σ(I)> | 25.1 | 63.7 | 2.2 |
| Completeness [%] | 96.5 | 92.9 | 71.1 |
| Redundancy | 9.1 | 5.3 | 3 |
| CC(1/2) | 0.996 | 0.948 | 0.960 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 8.5 | 289 | PEG3350, NaNO3, ethylene glycol |
