9ZRA

Crystal structure of macrodomain from Chikungunya virus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-04
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97857
Spacegroup name	P 41
Unit cell lengths	41.031, 41.031, 103.877
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.030 - 1.300
R-factor	0.1572
Rwork	0.156
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.753
Data reduction software	DENZO
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	1.320
High resolution limit [Å]	1.300	3.530	1.300
Rmerge	0.090	0.055	0.437
Rmeas	0.094	0.057	0.504
Rpim	0.027	0.016	0.240
Number of reflections	42057	2177	1920
<I/σ(I)>	15.1
Completeness [%]	99.4	100	90.8
Redundancy	10.4	13.5	3.1
CC(1/2)	1.000	0.999	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	HEPES PEG 8000 Ethylene glycol