5REG
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1545313172
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 | 2020-02-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 111.317, 52.414, 44.278 |
| Unit cell angles | 90.00, 102.95, 90.00 |
Refinement procedure
| Resolution | 54.240 - 1.670 |
| R-factor | 0.1816 |
| Rwork | 0.179 |
| R-free | 0.22720 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.473 |
| 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] | 54.850 | 54.850 | 1.710 |
| High resolution limit [Å] | 1.680 | 8.900 | 1.680 |
| Rmerge | 0.119 | 0.043 | 1.131 |
| Rmeas | 0.143 | 0.050 | 1.402 |
| Rpim | 0.078 | 0.025 | 0.817 |
| Total number of observations | 90008 | 786 | 3745 |
| Number of reflections | 28227 | ||
| <I/σ(I)> | 5.2 | 14.8 | 0.9 |
| Completeness [%] | 97.2 | 99.7 | 88.6 |
| Redundancy | 3.2 | 3.7 | 2.7 |
| CC(1/2) | 0.991 | 0.998 | 0.371 |
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 |
