7US4
Sars-Cov2 Main Protease in complex with CDD-1819
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-11-19 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.11 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 96.710, 81.940, 54.550 |
Unit cell angles | 90.00, 117.38, 90.00 |
Refinement procedure
Resolution | 20.170 - 2.070 |
R-factor | 0.1834 |
Rwork | 0.181 |
R-free | 0.23530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7k3t |
RMSD bond length | 0.002 |
RMSD bond angle | 0.562 |
Data reduction software | MOSFLM (7.4.0) |
Data scaling software | SCALA (3.2.2) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.170 | 2.140 |
High resolution limit [Å] | 2.070 | 2.070 |
Number of reflections | 23079 | 2288 |
<I/σ(I)> | 14.43 | 4.88 |
Completeness [%] | 99.8 | 100 |
Redundancy | 4.7 | 4.8 |
CC(1/2) | 0.998 | 0.938 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1 M MES pH 6.5, 15% (w/v) PEG 20000 |