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 |