8GTW
SARS-CoV-2 3CL protease (3CLpro) in complex with compound JZD-26
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-05-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9785 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 51.616, 81.708, 89.079 |
Unit cell angles | 90.00, 97.19, 90.00 |
Refinement procedure
Resolution | 31.560 - 1.850 |
R-factor | 0.1995 |
Rwork | 0.198 |
R-free | 0.22740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6m2n |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.17.1) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.920 |
High resolution limit [Å] | 1.850 | 3.990 | 1.850 |
Rmerge | 0.167 | 0.096 | 1.362 |
Rmeas | 0.182 | 0.104 | 1.507 |
Rpim | 0.071 | 0.040 | 0.637 |
Total number of observations | 390051 | ||
Number of reflections | 62946 | 6410 | 6266 |
<I/σ(I)> | 4.2 | ||
Completeness [%] | 99.9 | 99.9 | 99.8 |
Redundancy | 6.2 | 6.7 | 5.5 |
CC(1/2) | 0.994 | 0.724 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100 mM MES, pH5.5-6.5, 10%-25% PEG6000, 3% DMSO |