6Z72
SARS-CoV-2 Macrodomain in complex with ADP-HPM
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-04-24 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.976230 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.811, 83.126, 84.276 |
Unit cell angles | 90.00, 94.41, 90.00 |
Refinement procedure
Resolution | 50.499 - 2.300 |
R-factor | 0.2202 |
Rwork | 0.218 |
R-free | 0.26320 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6z5t |
Data reduction software | xia2 |
Data scaling software | Aimless (0.6.3) |
Phasing software | PHASER |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.500 | 50.500 | 2.380 |
High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
Rmerge | 0.164 | 0.028 | 0.828 |
Rmeas | 0.232 | 0.039 | 1.172 |
Rpim | 0.164 | 0.028 | 0.828 |
Total number of observations | 71830 | 1241 | 7002 |
Number of reflections | 36664 | 671 | 3549 |
<I/σ(I)> | 3.2 | 9.3 | 1 |
Completeness [%] | 99.9 | 99.6 | 98.8 |
Redundancy | 2 | 1.8 | 2 |
CC(1/2) | 0.982 | 0.998 | 0.655 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 1.775 M DL-Malic Acid pH 7.0 4.5% (v/v) ethylene glycol 200 mM potassium cyanate |