9ATS
Crystal structure of MERS 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (S-enantiomer)
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 | 2022-06-06 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9786 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 100.969, 57.327, 49.604 |
Unit cell angles | 90.00, 112.39, 90.00 |
Refinement procedure
Resolution | 45.870 - 2.500 |
R-factor | 0.2066 |
Rwork | 0.204 |
R-free | 0.25170 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.545 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.850 | 2.570 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.132 | 0.813 |
Rmeas | 0.154 | 0.963 |
Rpim | 0.079 | 0.508 |
Total number of observations | 31547 | 2249 |
Number of reflections | 8470 | 636 |
<I/σ(I)> | 5.4 | 1.1 |
Completeness [%] | 92.5 | |
Redundancy | 3.7 | 3.5 |
CC(1/2) | 0.993 | 0.693 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 28% w/v PEG2000 MME, 100 mM Bis-Tris pH 6.5 |