8DS0
Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp14-nsp15 (C14) cut site sequence (form 2)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-29 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.033 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.120, 105.495, 53.317 |
Unit cell angles | 90.00, 104.03, 90.00 |
Refinement procedure
Resolution | 29.080 - 2.200 |
R-factor | 0.1957 |
Rwork | 0.193 |
R-free | 0.24590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7joy |
Data scaling software | Aimless (0.7.7) |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.080 | 29.080 | 2.270 |
High resolution limit [Å] | 2.200 | 9.070 | 2.200 |
Rmerge | 0.194 | 0.046 | 2.237 |
Total number of observations | 187439 | 2595 | 16572 |
Number of reflections | 26766 | 386 | 2307 |
<I/σ(I)> | 8.7 | 36.2 | 1.2 |
Completeness [%] | 99.9 | 97.3 | 99.8 |
Redundancy | 7 | 6.7 | 7.2 |
CC(1/2) | 0.996 | 0.998 | 0.450 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1M MIB buffer (pH 6.0), 25% PEG 1500 |