9ZJB
Crystal structure of MERS 3CL protease in complex with inhibitor IKR-I-46
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 19-ID |
| Synchrotron site | NSLS-II |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-11-01 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.97856 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 101.677, 57.830, 49.760 |
| Unit cell angles | 90.00, 112.08, 90.00 |
Refinement procedure
| Resolution | 41.710 - 1.880 |
| R-factor | 0.1693 |
| Rwork | 0.167 |
| R-free | 0.21560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.054 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((2.0_5875: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.110 | 1.920 |
| High resolution limit [Å] | 1.880 | 1.880 |
| Rmerge | 0.137 | 1.384 |
| Rmeas | 0.149 | 1.493 |
| Rpim | 0.057 | 0.556 |
| Total number of observations | 149245 | 10104 |
| Number of reflections | 21817 | 1409 |
| <I/σ(I)> | 9.5 | 1.6 |
| Completeness [%] | 99.8 | |
| Redundancy | 6.8 | 7.2 |
| CC(1/2) | 0.997 | 0.726 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | (25% (w/v) PEG 6000, 100 mM Hepes pH 7.0, 200 mM calcium chloride |
