5RMM
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with POB0066
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 | 2020-07-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91259 |
Spacegroup name | P 1 |
Unit cell lengths | 59.009, 70.028, 85.753 |
Unit cell angles | 103.16, 96.14, 112.25 |
Refinement procedure
Resolution | 81.560 - 2.200 |
R-factor | 0.2158 |
Rwork | 0.212 |
R-free | 0.28050 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6zsl |
RMSD bond length | 0.006 |
RMSD bond angle | 1.465 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 81.540 | 81.540 | 2.260 |
High resolution limit [Å] | 2.200 | 9.580 | 2.200 |
Rmerge | 0.121 | 0.035 | 1.536 |
Rmeas | 0.145 | 0.042 | 1.847 |
Rpim | 0.079 | 0.022 | 1.007 |
Total number of observations | 203674 | 2700 | 15485 |
Number of reflections | 59851 | ||
<I/σ(I)> | 6.7 | 27 | 1.1 |
Completeness [%] | 97.3 | 98.8 | 95.3 |
Redundancy | 3.4 | 3.7 | 3.4 |
CC(1/2) | 0.981 | 0.994 | 0.431 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate |