5SAH
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with EN300-100112
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 | 2020-10-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91266 |
Spacegroup name | P 63 |
Unit cell lengths | 149.945, 149.945, 112.009 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 129.860 - 2.160 |
R-factor | 0.2455 |
Rwork | 0.245 |
R-free | 0.25570 |
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] | 129.840 | 129.840 | 2.200 |
High resolution limit [Å] | 2.160 | 10.800 | 2.160 |
Rmerge | 0.204 | 0.040 | 1.792 |
Rmeas | 0.215 | 0.042 | 1.890 |
Rpim | 0.068 | 0.013 | 0.592 |
Total number of observations | 757429 | 6927 | 45927 |
Number of reflections | 76537 | ||
<I/σ(I)> | 7.8 | 32.6 | 1.2 |
Completeness [%] | 99.9 | 99.8 | 99.6 |
Redundancy | 9.9 | 10.7 | 10.1 |
CC(1/2) | 0.993 | 0.999 | 0.515 |
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 |