7H8M
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z33546644 (CHIKV_MacB-x1258)
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 | 2023-11-20 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.92124 |
Spacegroup name | P 31 |
Unit cell lengths | 87.718, 87.718, 85.782 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 75.970 - 1.550 |
R-factor | 0.19049 |
Rwork | 0.189 |
R-free | 0.22215 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.491 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 75.990 | 1.580 |
High resolution limit [Å] | 1.550 | 1.550 |
Rmerge | 0.097 | 2.765 |
Rmeas | 0.102 | 2.943 |
Rpim | 0.031 | 0.993 |
Total number of observations | 1114227 | 44287 |
Number of reflections | 106970 | 5134 |
<I/σ(I)> | 12.1 | 0.4 |
Completeness [%] | 99.8 | |
Redundancy | 10.4 | 8.6 |
CC(1/2) | 0.999 | 0.290 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 293.15 | 0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad |