9YHK

Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31H double mutant (P31 crystal form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-13
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11582
Spacegroup name	P 31
Unit cell lengths	87.448, 87.448, 85.341
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.720 - 1.800
R-factor	0.1586
Rwork	0.155
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.990
Data reduction software	XDS (Jan 19, 2025 BUILT=20250430)
Data scaling software	XDS (Jan 19, 2025 BUILT=20250430)
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.720	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.064	1.544
Rmeas	0.072	1.739
Rpim	0.032	0.791
Total number of observations	345684	18937
Number of reflections	67639	3983
<I/σ(I)>	12.7	0.9
Completeness [%]	99.9
Redundancy	5.1	4.8
CC(1/2)	0.999	0.337

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.2 M di-ammonium hydrogen citrate, 20% (w/v) PEG 3350