9YHF

Crystal structure of Chikungunya virus nsP3 macrodomain D31N mutant (P41 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 41
Unit cell lengths	73.255, 73.255, 113.672
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.140 - 1.410
R-factor	0.1434
Rwork	0.141
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.864
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]	47.140	1.430
High resolution limit [Å]	1.410	1.410
Rmerge	0.197	2.232
Rmeas	0.214	2.424
Rpim	0.083	0.936
Total number of observations	756520	36620
Number of reflections	114923	5644
<I/σ(I)>	5.1	0.6
Completeness [%]	99.9
Redundancy	6.6	6.5
CC(1/2)	0.984	0.342

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	0.2 M Sodium malonate dibasic monohydrate pH 7, 20% (w/v) PEG 3350