9YHD

Crystal structure of Chikungunya virus nsP3 macrodomain D31N mutant (P41 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	2024-04-04
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11582
Spacegroup name	P 41
Unit cell lengths	73.474, 73.474, 114.228
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.290 - 1.810
R-factor	0.1893
Rwork	0.186
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.067
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]	47.290	1.850
High resolution limit [Å]	1.810	1.810
Rmerge	0.128	1.861
Rmeas	0.139	2.022
Rpim	0.053	0.783
Total number of observations	366881	20453
Number of reflections	54144	3177
<I/σ(I)>	12.2	0.9
Completeness [%]	98.2
Redundancy	6.8	6.4
CC(1/2)	0.998	0.299

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	0.1 M Sodium malonate dibasic monohydrate pH 7, 24% (w/v) PEG 3350