5REV
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103072
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 | 2020-03-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9126 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.220, 52.787, 44.460 |
Unit cell angles | 90.00, 102.96, 90.00 |
Refinement procedure
Resolution | 54.680 - 1.600 |
R-factor | 0.1785 |
Rwork | 0.176 |
R-free | 0.22170 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.587 |
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] | 54.730 | 54.730 | 1.630 |
High resolution limit [Å] | 1.600 | 8.760 | 1.600 |
Rmerge | 0.112 | 0.026 | 1.239 |
Rmeas | 0.132 | 0.030 | 1.527 |
Rpim | 0.068 | 0.015 | 0.870 |
Total number of observations | 115065 | 848 | 4255 |
Number of reflections | 32814 | ||
<I/σ(I)> | 6.2 | 26 | 0.7 |
Completeness [%] | 97.9 | 99.5 | 93.5 |
Redundancy | 3.5 | 3.8 | 2.8 |
CC(1/2) | 0.995 | 0.999 | 0.334 |
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 |