6M2N
SARS-CoV-2 3CL protease (3CL pro) in complex with a novel inhibitor
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 | 2020-02-23 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9793 |
Spacegroup name | P 1 |
Unit cell lengths | 63.957, 67.942, 95.046 |
Unit cell angles | 74.09, 78.27, 66.10 |
Refinement procedure
Resolution | 23.581 - 2.198 |
R-factor | 0.2269 |
Rwork | 0.225 |
R-free | 0.25440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.643 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER (2.7.17) |
Refinement software | PHENIX (1.17.1) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.240 |
High resolution limit [Å] | 2.198 | 5.970 | 2.200 |
Rmerge | 0.092 | 0.042 | 0.482 |
Rmeas | 0.109 | 0.050 | 0.579 |
Rpim | 0.058 | 0.027 | 0.315 |
Number of reflections | 69156 | 3485 | 3277 |
<I/σ(I)> | 4.9 | ||
Completeness [%] | 97.8 | 98.6 | 93.5 |
Redundancy | 3.4 | 3.4 | 3 |
CC(1/2) | 0.996 | 0.839 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100 mM MES, pH5.8, 2% PEG6000, 3% DMSO, 1mM DTT |