8E6B
Crystal structure of MERS 3CL protease in complex with a dimethyl sulfinyl benzene 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] | 291 |
Detector technology | PIXEL |
Collection date | 2022-06-06 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9786 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.651, 105.943, 58.213 |
Unit cell angles | 90.00, 108.89, 90.00 |
Refinement procedure
Resolution | 24.680 - 1.550 |
R-factor | 0.175 |
Rwork | 0.174 |
R-free | 0.19800 |
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] | 105.940 | 105.940 | 1.590 |
High resolution limit [Å] | 1.550 | 6.930 | 1.550 |
Rmerge | 0.044 | 0.029 | 0.797 |
Rmeas | 0.052 | 0.033 | 0.928 |
Rpim | 0.026 | 0.017 | 0.470 |
Total number of observations | 293663 | 3465 | 21983 |
Number of reflections | 78406 | 939 | 5739 |
<I/σ(I)> | 13.9 | 45.2 | 1.6 |
Completeness [%] | 95.3 | 97.9 | 95.2 |
Redundancy | 3.7 | 3.7 | 3.8 |
CC(1/2) | 0.999 | 0.998 | 0.656 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 30% (w/v) PEG 2000 MME, 0.15 M Potassium bromide |