9MSO

Crystal structure of MPXV A35R in complex with neutralizing antibody EV35-6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	72.504, 165.497, 118.453
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.900 - 3.180
R-factor	0.2408
Rwork	0.240
R-free	0.25070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.492
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	3.310
High resolution limit [Å]	3.180	8.810	3.250
Rmerge	0.393	0.113	1.208
Rmeas	0.437	0.125	1.387
Rpim	0.186	0.051	0.663
Number of reflections	23030	1331	1064
<I/σ(I)>	3.1
Completeness [%]	95.5	99	88.5
Redundancy	5.3	5.6	3.7
CC(1/2)	0.853	0.988	0.324

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293.15	20% glycerol, 16% PEG-8000 (v/v), and 0.04 M KH2PO4