7T41
Structure of MERS 3CL protease in complex with inhibitor 14c
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 | 2021-03-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 101.341, 57.872, 49.728 |
Unit cell angles | 90.00, 112.06, 90.00 |
Refinement procedure
Resolution | 37.550 - 2.100 |
R-factor | 0.168 |
Rwork | 0.165 |
R-free | 0.23700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5wkk |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (DEV_4174) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.960 | 46.960 | 2.160 |
High resolution limit [Å] | 2.100 | 8.910 | 2.100 |
Rmerge | 0.122 | 0.037 | 0.720 |
Total number of observations | 50969 | 658 | 4407 |
Number of reflections | 15305 | 199 | 1289 |
<I/σ(I)> | 7.9 | 25.4 | 2 |
Completeness [%] | 97.6 | 86.6 | 99.3 |
Redundancy | 3.3 | 3.3 | 3.4 |
CC(1/2) | 0.993 | 0.997 | 0.599 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 25% (w/v) PEG 3350, 100 mM Hepes, 200 mM magnesium chloride |