7VUU
Crystal structure of AlleyCat10 with inhibitor
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 | 82.919, 82.919, 104.948 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 13.190 - 1.950 |
| R-factor | 0.2501 |
| Rwork | 0.248 |
| R-free | 0.27840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.763 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 13.190 | 2.020 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.153 | 0.628 |
| Rpim | 0.070 | 0.300 |
| Number of reflections | 27277 | 2844 |
| <I/σ(I)> | 11.2 | 3.1 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 10.6 | 10.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | MPD, HEPES, calcium chloride, sodium chloride, 5-nitro-benzotriazole |
