7H8U
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104473678 (CHIKV_MacB-x1305)
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 | 2023-11-13 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.92124 |
Spacegroup name | P 31 |
Unit cell lengths | 87.233, 87.233, 85.731 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 75.550 - 1.560 |
R-factor | 0.17863 |
Rwork | 0.176 |
R-free | 0.22231 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.551 |
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] | 75.546 | 1.691 |
High resolution limit [Å] | 1.558 | 1.558 |
Rmerge | 0.085 | 1.237 |
Rmeas | 0.089 | 1.300 |
Rpim | 0.027 | 0.397 |
Total number of observations | 870560 | 43163 |
Number of reflections | 81210 | 4060 |
<I/σ(I)> | 13.7 | 1.6 |
Completeness [%] | 77.8 | |
Redundancy | 10.7 | 10.6 |
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 |