7H84
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56866006 (CHIKV_MacB-x1123)
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 | 86.985, 86.985, 85.287 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 56.520 - 1.380 |
R-factor | 0.17317 |
Rwork | 0.172 |
R-free | 0.19977 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.657 |
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] | 56.460 | 1.400 |
High resolution limit [Å] | 1.380 | 1.380 |
Rmerge | 0.063 | 1.669 |
Rmeas | 0.067 | 1.899 |
Rpim | 0.021 | 0.887 |
Total number of observations | 1334362 | 22610 |
Number of reflections | 144299 | 5276 |
<I/σ(I)> | 17.8 | 0.5 |
Completeness [%] | 97.1 | |
Redundancy | 9.2 | 4.3 |
CC(1/2) | 0.999 | 0.323 |
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 |