9ZRF

Crystal structure of macrodomain from Venezuelan 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	2025-03-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 1
Unit cell lengths	39.539, 39.882, 55.154
Unit cell angles	77.84, 71.57, 62.62

Refinement procedure

Resolution	35.310 - 1.490
R-factor	0.1637
Rwork	0.161
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.768
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	1.530
High resolution limit [Å]	1.490	4.070	1.500
Rmerge	0.070	0.037	0.336
Rmeas	0.086	0.044	0.424
Rpim	0.049	0.025	0.255
Number of reflections	40410	2124	1469
<I/σ(I)>	9.4
Completeness [%]	89.2	94	62.5
Redundancy	2.8	3.1	2.2
CC(1/2)	0.994	0.993	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	MES, PEG 4000