6VH2
2.26 A resolution structure of MERS 3CL protease in complex with inhibitor 7i
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-08-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 76.028, 91.098, 100.777 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.070 - 2.260 |
| R-factor | 0.1866 |
| Rwork | 0.183 |
| R-free | 0.24810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5wkk |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (dev_3913) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.550 | 2.330 |
| High resolution limit [Å] | 2.256 | 2.256 |
| Rmerge | 0.128 | 0.918 |
| Number of reflections | 33514 | 3006 |
| <I/σ(I)> | 10.3 | |
| Completeness [%] | 99.6 | 98.8 |
| Redundancy | 6.7 | 6.5 |
| CC(1/2) | 0.997 | 0.752 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 15% (w/v) PEG 4000, 100 mM sodium citrate, 100 mM magnesium chloride |
