7MPB
SARS Coronavirus-2 Main Protease 3CL-pro binding Ascorbate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-03-25 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.03 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 65.350, 67.460, 157.509 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.970 - 2.300 |
R-factor | 0.2116 |
Rwork | 0.210 |
R-free | 0.24400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wqf |
RMSD bond length | 0.005 |
RMSD bond angle | 1.068 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((1.18.2_3874: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.420 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.200 | |
Number of reflections | 30845 | 4075 |
<I/σ(I)> | 8.2 | |
Completeness [%] | 92.6 | |
Redundancy | 5.7 | |
CC(1/2) | 0.990 | 0.460 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 300 | 15 % PEG 3350, 5 mmol/L ascorbate, and trifluoroethanol (4 %) |