9ZRB

Crystal structure of macrodomain from Chikungunya virus in complex with Adenosine diphosphate ribose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 31
Unit cell lengths	87.535, 87.535, 82.530
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.670 - 1.790
R-factor	0.1537
Rwork	0.152
R-free	0.19240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.799
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.790	4.880	1.800
Rmerge	0.083	0.048	0.710
Rmeas	0.091	0.052	0.787
Rpim	0.035	0.019	0.331
Number of reflections	65754	3269	3276
<I/σ(I)>	8.6
Completeness [%]	99.5	98.6	98.7
Redundancy	6.6	6.8	5.2
CC(1/2)	0.993	0.997	0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Sodium citrate PEG 4000 Isopropanol