8BDN
VCB in complex with compound 23
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 | P 41 2 2 |
| Unit cell lengths | 93.173, 93.173, 358.850 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.880 - 2.760 |
| R-factor | 0.212 |
| Rwork | 0.209 |
| R-free | 0.26310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5nw1 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.488 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 358.850 | 2.814 |
| High resolution limit [Å] | 2.760 | 2.766 |
| Rmerge | 0.194 | 2.804 |
| Rmeas | 0.202 | 3.030 |
| Rpim | 0.057 | 0.556 |
| Number of reflections | 42223 | 1937 |
| <I/σ(I)> | 9.1 | 0.9 |
| Completeness [%] | 95.1 | 40.2 |
| Redundancy | 12.9 | 12.3 |
| CC(1/2) | 0.996 | 0.440 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 10-20% PEG 8000, 0.2 M magnesium acetate and 0.1 M sodium cacodylate pH 6.5, soaked with 1mM compound |
