9ZRD

Crystal structure of macrodomain from Eastern Equine Encephalitis 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 21 21 21
Unit cell lengths	39.925, 47.462, 66.421
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.620 - 1.690
R-factor	0.1746
Rwork	0.172
R-free	0.21760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.776
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	1.730
High resolution limit [Å]	1.690	4.610	1.700
Rmerge	0.093	0.044	0.446
Rmeas	0.101	0.048	0.519
Rpim	0.038	0.019	0.255
Number of reflections	13670	762	441
<I/σ(I)>	8.9
Completeness [%]	92.9	91	61.4
Redundancy	7	6.5	3
CC(1/2)	0.990	0.996	0.857

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	Bis-Tris pH 5.5, PEG 3350