9UE8

Crystal structure of MPXV A35R in complex with a neutralizing antibody BA345

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.95369
Spacegroup name	P 2 21 21
Unit cell lengths	113.063, 126.067, 350.292
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.480 - 3.200
R-factor	0.2032
Rwork	0.202
R-free	0.26680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.353
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.310
High resolution limit [Å]	3.200	3.200
Number of reflections	83240	8122
<I/σ(I)>	9.4
Completeness [%]	99.6
Redundancy	12.5
CC(1/2)	0.958	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.4 M NaH2PO4/1.6 M K2HPO4 0.1M imidazole pH 8.0 0.2M NaCl