9MSN

Crystal structure of MPXV A35R in complex with neutralizing antibody EV35-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9203
Spacegroup name	C 1 2 1
Unit cell lengths	114.270, 130.226, 100.073
Unit cell angles	90.00, 116.80, 90.00

Refinement procedure

Resolution	46.700 - 2.920
R-factor	0.2814
Rwork	0.280
R-free	0.30690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.788
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.920	8.000	2.950
Rmerge	0.240	0.051	0.816
Rmeas	0.264	0.055	0.927
Rpim	0.107	0.021	0.427
Number of reflections	27452	1429	1359
<I/σ(I)>	2.1
Completeness [%]	97.7	99.8	96
Redundancy	5.7	6.8	4.1
CC(1/2)	0.966	0.998	0.322

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	293.15	20% PEG 3350, 0.2 M K-formate, pH 7.3