7TQ8
Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 14d
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 | 2021-07-29 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 100.729, 57.611, 49.742 |
| Unit cell angles | 90.00, 112.22, 90.00 |
Refinement procedure
| Resolution | 46.050 - 1.650 |
| R-factor | 0.16 |
| Rwork | 0.159 |
| R-free | 0.19100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5wkk |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER |
| Refinement software | PHENIX (DEV_4302) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.010 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.085 | 0.777 |
| Number of reflections | 31177 | 1431 |
| <I/σ(I)> | 10.1 | |
| Completeness [%] | 98.2 | 94 |
| Redundancy | 5.2 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 25% (w/v) PEG 3350, 100 mM Tris, 200 mM Lithium Sulfate |
