7VUS
Crystal structure of AlleyCat9 with 5-nitro-benzotriazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 120 |
| Detector technology | PIXEL |
| Collection date | 2020-05-01 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 1.5406 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 82.971, 82.971, 104.067 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 12.980 - 1.700 |
| R-factor | 0.2156 |
| Rwork | 0.214 |
| R-free | 0.25220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.011 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 12.980 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.095 | 0.768 |
| Rpim | 0.045 | 0.615 |
| Number of reflections | 40502 | 2100 |
| <I/σ(I)> | 15.8 | 1.3 |
| Completeness [%] | 99.7 | |
| Redundancy | 9.8 | |
| CC(1/2) | 0.998 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | MPD, HEPES, calcium chloride, sodium chloride, 5-nitro-benzotriazole |
