8RF4
Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 9D4 refined against the anomalous diffraction data
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-07-21 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.96546 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 36.958, 36.958, 141.538 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.760 - 1.110 |
R-factor | 0.1878 |
Rwork | 0.186 |
R-free | 0.21240 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.240 |
Data reduction software | XDS (Jan 10, 2022 BUILT=20220820) |
Data scaling software | Aimless (0.7.9) |
Refinement software | PHENIX ((1.20.1-4487-000)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.760 | 1.800 | 1.127 |
High resolution limit [Å] | 1.107 | 1.770 | 1.107 |
Rmerge | 0.153 | 0.272 | 6.082 |
Rmeas | 0.156 | 0.303 | 6.246 |
Rpim | 0.032 | 0.131 | 1.385 |
Number of reflections | 38471 | 340 | 1831 |
<I/σ(I)> | 10.3 | ||
Completeness [%] | 95.4 | 71.7 | 92.6 |
Redundancy | 24 | 5.2 | 19.6 |
CC(1/2) | 0.994 | 0.933 | 0.393 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 291.15 | The crystallisation condition used is Index 71 (Cat. No.: HR2-944-71; Hampton Research, Aliso Viejo, CA, USA) containing 0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3350. |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 291.15 | The crystallisation condition used is Index 71 (Cat. No.: HR2-944-71; Hampton Research, Aliso Viejo, CA, USA) containing 0.1 M BIS-TRIS pH 6.5, 0.2 M NaCl and 25% w/v Polyethylene glycol 3350. |