8E6D
Crystal structure of MERS 3CL protease in complex with a p-fluorophenyl dimethyl sulfane inhibitor
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 | 101.410, 57.238, 49.835 |
Unit cell angles | 90.00, 112.60, 90.00 |
Refinement procedure
Resolution | 46.810 - 2.700 |
R-factor | 0.2127 |
Rwork | 0.210 |
R-free | 0.26380 |
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 (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.830 | 48.830 | 2.770 |
High resolution limit [Å] | 2.700 | 12.080 | 2.700 |
Rmerge | 0.129 | 0.052 | 0.684 |
Rmeas | 0.152 | 0.061 | 0.824 |
Rpim | 0.080 | 0.032 | 0.452 |
Total number of observations | 24969 | 272 | 1735 |
Number of reflections | 7079 | 83 | 538 |
<I/σ(I)> | 6.6 | 15.1 | 1.7 |
Completeness [%] | 96.4 | 91.9 | 98.7 |
Redundancy | 3.5 | 3.3 | 3.2 |
CC(1/2) | 0.992 | 0.997 | 0.731 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 25% (w/v) PEG 3350, 100 mM Bis-Tris pH 6.5, 200 mM sodium chloride |