7K0H
1.70 A resolution structure of SARS-CoV 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5)
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 | 2020-05-09 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.030, 98.975, 59.666 |
Unit cell angles | 90.00, 107.97, 90.00 |
Refinement procedure
Resolution | 46.270 - 1.700 |
R-factor | 0.1762 |
Rwork | 0.174 |
R-free | 0.21000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6w2a |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.18.1_3863) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.490 | 49.490 | 1.730 |
High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
Rmerge | 0.067 | 0.044 | 0.751 |
Total number of observations | 283870 | 1989 | 15346 |
Number of reflections | 66700 | 476 | 3517 |
<I/σ(I)> | 10.5 | 26.5 | 2 |
Completeness [%] | 99.9 | 99.4 | 100 |
Redundancy | 4.3 | 4.2 | 4.4 |
CC(1/2) | 0.997 | 0.997 | 0.822 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 30% (w/v) PEG 3350, 0.1 M Tris, 0.4 M sodium chloride |