9YHL

Crystal structure of Chikungunya virus nsP3 macrodomain N24A D31N 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	2023-11-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11582
Spacegroup name	P 31
Unit cell lengths	87.649, 87.649, 85.214
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.820 - 1.510
R-factor	0.1355
Rwork	0.133
R-free	0.18510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.022
Data reduction software	XDS (Jan 19, 2025 BUILT=20250430)
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.820	1.540
High resolution limit [Å]	1.510	1.510
Rmerge	0.057	1.655
Rmeas	0.063	1.873
Rpim	0.028	0.866
Total number of observations	576734	25671
Number of reflections	114819	5604
<I/σ(I)>	15.4	0.9
Completeness [%]	99.9
Redundancy	5	4.6
CC(1/2)	0.999	0.292

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	0.2 M Lithium sulfate, 0.1 M Sodium HEPES pH 7.5, 25% (w/v) PEG3350