5SA4
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z239136710
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 | 2020-07-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91256 |
| Spacegroup name | P 63 |
| Unit cell lengths | 150.155, 150.155, 111.134 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 130.040 - 2.046 |
| R-factor | 0.2051 |
| Rwork | 0.204 |
| R-free | 0.22520 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6x1b |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.040 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 130.070 | 130.070 | 2.080 |
| High resolution limit [Å] | 2.050 | 11.010 | 2.050 |
| Rmerge | 0.197 | 0.042 | 2.868 |
| Rmeas | 0.208 | 0.045 | 3.021 |
| Rpim | 0.066 | 0.015 | 0.946 |
| Total number of observations | 877839 | 6554 | 43243 |
| Number of reflections | 89441 | ||
| <I/σ(I)> | 6.4 | 26.4 | 0.7 |
| Completeness [%] | 99.6 | 100 | 92.1 |
| Redundancy | 9.8 | 10.6 | 10.2 |
| CC(1/2) | 0.995 | 0.990 | 0.459 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 0.1 M Na3 Citrate pH 5,14% w/v PEG6000 |
