7X6J
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3af
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL18U1 |
Synchrotron site | SSRF |
Beamline | BL18U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-11-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 96.723, 82.206, 51.541 |
Unit cell angles | 90.00, 114.18, 90.00 |
Refinement procedure
Resolution | 22.630 - 1.500 |
R-factor | 0.1809 |
Rwork | 0.180 |
R-free | 0.20360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6m2n |
Data reduction software | HKL-2000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER (2.8.2) |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.550 |
High resolution limit [Å] | 1.500 | 3.230 | 1.500 |
Rmerge | 0.100 | 0.050 | 1.009 |
Rmeas | 0.108 | 0.054 | 1.133 |
Rpim | 0.041 | 0.021 | 0.502 |
Total number of observations | 374206 | ||
Number of reflections | 58273 | 5865 | 5740 |
<I/σ(I)> | 7.4 | ||
Completeness [%] | 98.6 | 98 | 96.6 |
Redundancy | 6.4 | 6.7 | 4.8 |
CC(1/2) | 0.996 | 0.600 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100 mM MES, pH 5.5-6.5, 5-25% PEG6000, 3% DMSO |