7H7R
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z33546965 (CHIKV_MacB-x0934)
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 | 2023-11-19 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.97626 |
Spacegroup name | P 31 |
Unit cell lengths | 87.222, 87.222, 85.248 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 56.600 - 1.380 |
R-factor | 0.17626 |
Rwork | 0.175 |
R-free | 0.20518 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.648 |
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] | 56.540 | 1.400 |
High resolution limit [Å] | 1.380 | 1.380 |
Rmerge | 0.080 | 1.857 |
Rmeas | 0.085 | 2.094 |
Rpim | 0.026 | 0.945 |
Total number of observations | 1344843 | 22811 |
Number of reflections | 141774 | 4978 |
<I/σ(I)> | 15.4 | 0.5 |
Completeness [%] | 95.0 | |
Redundancy | 9.5 | 4.6 |
CC(1/2) | 0.998 | 0.318 |
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 |