7H8O
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1203748449 (CHIKV_MacB-x1268)
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 | 87.670, 87.670, 85.592 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 56.860 - 1.470 |
R-factor | 0.18975 |
Rwork | 0.188 |
R-free | 0.22627 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.545 |
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] | 56.810 | 1.490 |
High resolution limit [Å] | 1.470 | 1.470 |
Rmerge | 0.072 | 2.516 |
Rmeas | 0.076 | 2.705 |
Rpim | 0.024 | 0.978 |
Total number of observations | 1252628 | 47042 |
Number of reflections | 125386 | 6260 |
<I/σ(I)> | 12.2 | 0.2 |
Completeness [%] | 100.0 | |
Redundancy | 10 | 7.5 |
CC(1/2) | 0.999 | 0.329 |
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 |