5RH6
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011588 (Mpro-x2703)
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 | 2020-04-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.913 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.798, 53.132, 44.453 |
Unit cell angles | 90.00, 102.82, 90.00 |
Refinement procedure
Resolution | 54.990 - 1.600 |
R-factor | 0.1859 |
Rwork | 0.184 |
R-free | 0.21730 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.960 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC |
Refinement software | BUSTER (2.10.3 (29-NOV-2019)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 55.040 | 55.040 | 1.630 |
High resolution limit [Å] | 1.600 | 8.770 | 1.600 |
Rmerge | 0.077 | 0.025 | 1.368 |
Rmeas | 0.091 | 0.029 | 1.698 |
Rpim | 0.048 | 0.015 | 0.990 |
Total number of observations | 113844 | 826 | 4307 |
Number of reflections | 33777 | ||
<I/σ(I)> | 7.1 | 30 | 0.6 |
Completeness [%] | 99.5 | 99.7 | 97.2 |
Redundancy | 3.4 | 3.7 | 2.7 |
CC(1/2) | 0.998 | 0.999 | 0.344 |
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 pH 6.5 |