5RF4
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741982125
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-03-05 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9126 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.793, 52.856, 44.535 |
Unit cell angles | 90.00, 103.04, 90.00 |
Refinement procedure
Resolution | 54.940 - 1.610 |
R-factor | 0.1822 |
Rwork | 0.180 |
R-free | 0.22490 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.503 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 54.950 | 54.950 | 1.640 |
High resolution limit [Å] | 1.610 | 8.810 | 1.610 |
Rmerge | 0.107 | 0.027 | 1.341 |
Rmeas | 0.127 | 0.032 | 1.683 |
Rpim | 0.068 | 0.017 | 0.999 |
Total number of observations | 110581 | 824 | 4240 |
Number of reflections | 32968 | ||
<I/σ(I)> | 5.9 | 25.6 | 0.6 |
Completeness [%] | 99.2 | 99.7 | 96.3 |
Redundancy | 3.4 | 3.8 | 2.7 |
CC(1/2) | 0.995 | 0.996 | 0.277 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 15% PEG 4K, 5% DMSO, 0.1M MES |