8BDO
VCB in complex with compound 21
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-12-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 62.306, 67.256, 349.704 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 174.850 - 2.800 |
| R-factor | 0.2433 |
| Rwork | 0.239 |
| R-free | 0.32090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5nw1 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.403 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 174.850 | 2.950 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.325 | 2.630 |
| Rmeas | 0.357 | 2.866 |
| Rpim | 0.145 | 1.128 |
| Total number of observations | 111796 | |
| Number of reflections | 18741 | 2668 |
| <I/σ(I)> | 4.6 | |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 6 | 6.4 |
| CC(1/2) | 0.994 | 0.527 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 10-20% PEG 8000, 0.2 M magnesium acetate and 0.1 M sodium cacodylate pH 6.5, 1mM Compound soak |
