7VLQ
Crystal structure of SARS-Cov-2 main protease in complex with PF07321332 in spacegroup P212121
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-09-18 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97918 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.854, 102.016, 103.270 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.635 - 1.939 |
R-factor | 0.200980762305 |
Rwork | 0.200 |
R-free | 0.22846 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7ca8 |
RMSD bond length | 0.009 |
RMSD bond angle | 0.950 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.635 | 2.040 |
High resolution limit [Å] | 1.939 | 1.940 |
Rmerge | 0.034 | 0.681 |
Number of reflections | 51490 | 7745 |
<I/σ(I)> | 15.3 | |
Completeness [%] | 95.5 | |
Redundancy | 7.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M HEPES 7.5, 20% PEG 10000 |