5S6Y
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z56900771
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 | 2020-09-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91261 |
| Spacegroup name | P 63 |
| Unit cell lengths | 149.960, 149.960, 111.750 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 129.870 - 2.320 |
| R-factor | 0.2115 |
| Rwork | 0.209 |
| R-free | 0.25370 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6x1b |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.030 |
| 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] | 129.870 | 129.870 | 2.380 |
| High resolution limit [Å] | 2.320 | 10.380 | 2.320 |
| Rmerge | 0.310 | 0.086 | 3.723 |
| Rmeas | 0.327 | 0.091 | 3.927 |
| Rpim | 0.102 | 0.029 | 1.242 |
| Total number of observations | 638991 | 7514 | 45377 |
| Number of reflections | 61810 | ||
| <I/σ(I)> | 5.9 | 20.8 | 0.6 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 10.3 | 10.3 | 9.9 |
| CC(1/2) | 0.991 | 0.998 | 0.295 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.1 M Na3 Citrate pH 5,14% w/v PEG6000 |
