7VUR
Crystal structure of AlleyCat9 with calcium but no 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 21 21 21 |
| Unit cell lengths | 27.376, 58.711, 87.510 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 12.750 - 1.700 |
| R-factor | 0.1804 |
| Rwork | 0.179 |
| R-free | 0.21440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1iwq |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.819 |
| 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] | 12.750 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.072 | 0.177 |
| Rpim | 0.044 | 0.177 |
| Number of reflections | 16079 | 806 |
| <I/σ(I)> | 13.6 | 2.9 |
| Completeness [%] | 99.2 | 97.2 |
| Redundancy | 4.9 | |
| CC(1/2) | 0.998 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | MPD, HEPES pH 7, calcium chloride, sodium chloride |
