9YHE

Crystal structure of Chikungunya virus nsP3 macrodomain D31N 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	87.319, 87.319, 85.128
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.850 - 1.350
R-factor	0.1357
Rwork	0.134
R-free	0.16550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.871
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]	43.660	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.137	0.435
Rmeas	0.153	0.506
Rpim	0.067	0.254
Total number of observations	779514	26642
Number of reflections	158871	7296
<I/σ(I)>	7.6	1.6
Completeness [%]	99.6
Redundancy	4.9	3.7
CC(1/2)	0.985	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.1 M Calcium chloride dihydrate, 20% (w/v) PEG 6000, 10% (v/v) Ethylene glycol