7T3Z
Structure of MERS 3CL protease in complex with inhibitor 9c
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-29 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.656, 106.134, 58.703 |
Unit cell angles | 90.00, 108.88, 90.00 |
Refinement procedure
Resolution | 46.990 - 1.950 |
R-factor | 0.159 |
Rwork | 0.157 |
R-free | 0.20600 |
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 (1.20RC2_4402) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.990 | 46.990 | 2.000 |
High resolution limit [Å] | 1.950 | 8.960 | 1.950 |
Rmerge | 0.113 | 0.046 | 0.809 |
Total number of observations | 268646 | 3163 | 19418 |
Number of reflections | 40703 | 453 | 2851 |
<I/σ(I)> | 10.2 | 28.8 | 2.4 |
Completeness [%] | 97.7 | 98.6 | 97.7 |
Redundancy | 6.6 | 7 | 6.8 |
CC(1/2) | 0.997 | 0.999 | 0.776 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 30% (w/v) PEG 550 MME, 100 mM, 50 mM magnesium chloride |