7KFI
SARS-CoV-2 Main protease immature form - apo structure
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS SIRIUS BEAMLINE MANACA |
| Synchrotron site | LNLS SIRIUS |
| Beamline | MANACA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-09-01 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.355020 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.590, 101.844, 102.234 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.430 - 1.600 |
| R-factor | 0.203 |
| Rwork | 0.202 |
| R-free | 0.21800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5rgq |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.080 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.160 | 29.160 | 1.630 |
| High resolution limit [Å] | 1.600 | 8.760 | 1.600 |
| Rmerge | 0.159 | 0.071 | 5.248 |
| Rmeas | 0.164 | 0.073 | 5.422 |
| Rpim | 0.038 | 0.017 | 1.340 |
| Total number of observations | 1721212 | 11335 | 72804 |
| Number of reflections | 93647 | 647 | 4597 |
| <I/σ(I)> | 8.5 | 24.4 | 0.5 |
| Completeness [%] | 99.9 | 97.6 | 100 |
| Redundancy | 18.4 | 17.5 | 15.8 |
| CC(1/2) | 0.998 | 0.999 | 0.330 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.1 M MES, pH 6.7, 5% DMSO, 8% PEG4000 |
