9ZJC
Crystal structure of MERS 3CL protease in complex with inhibitor IKR-I-52
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 | 2025-09-14 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.97856 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 102.139, 58.254, 50.187 |
| Unit cell angles | 90.00, 112.48, 90.00 |
Refinement procedure
| Resolution | 46.370 - 1.900 |
| R-factor | 0.1677 |
| Rwork | 0.165 |
| R-free | 0.22320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.053 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((2.0_5855: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.190 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.151 | 1.289 |
| Rmeas | 0.170 | 1.441 |
| Rpim | 0.076 | 0.636 |
| Total number of observations | 105746 | 6798 |
| Number of reflections | 21536 | 1364 |
| <I/σ(I)> | 9.9 | 1.6 |
| Completeness [%] | 99.8 | |
| Redundancy | 4.9 | 5 |
| CC(1/2) | 0.995 | 0.618 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 20% (w/v) PEG 6000, 100 mM MES pH 6.0, 200 mM calcium chloride |
