9YHC

Crystal structure of Chikungunya virus nsP3 macrodomain D31H 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	2023-11-08
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11582
Spacegroup name	P 31
Unit cell lengths	87.445, 87.445, 85.293
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.910 - 1.350
R-factor	0.1375
Rwork	0.136
R-free	0.17180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.862
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	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.144	1.017
Rmeas	0.160	1.179
Rpim	0.071	0.584
Total number of observations	784984	27125
Number of reflections	159674	7343
<I/σ(I)>	5.8	0.7
Completeness [%]	99.6
Redundancy	4.9	3.7
CC(1/2)	0.986	0.480

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	0.1 M Sodium malonate dibasic monohydrate pH 7, 24% (w/v) PEG 3350