9YHJ

Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31H double mutant (P31 crystal form) in complex with ADP-ribose

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	87.935, 87.935, 84.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.970 - 1.860
R-factor	0.1463
Rwork	0.142
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.042
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]	43.970	1.900
High resolution limit [Å]	1.860	1.860
Rmerge	0.061	1.469
Rmeas	0.068	1.639
Rpim	0.030	0.721
Total number of observations	313671	19253
Number of reflections	61566	3770
<I/σ(I)>	14.4	0.9
Completeness [%]	99.9
Redundancy	5.1	5.1
CC(1/2)	0.999	0.375

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