9ZRE

Crystal structure of macrodomain from Venezuelan equine encephalitis 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 1 21 1
Unit cell lengths	39.543, 98.467, 39.514
Unit cell angles	90.00, 118.29, 90.00

Refinement procedure

Resolution	49.230 - 1.300
R-factor	0.14853
Rwork	0.147
R-free	0.17729
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.280
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0431)

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	0.149	0.122	0.497
Rmeas	0.163	0.134	0.579
Rpim	0.066	0.054	0.285
Number of reflections	60073	3316	1407
<I/σ(I)>	11.5
Completeness [%]	92.1	99.8	43.4
Redundancy	5.5	6.8	2.8
CC(1/2)	1.000	0.717	0.436

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	Lithium chloride, HEPES, PEG 6000