8XY2

Crystal structure of MPXV P1 protein S87P mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97861
Spacegroup name	C 2 2 21
Unit cell lengths	59.366, 155.500, 131.736
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.461 - 2.240
Rwork	0.219
R-free	0.27180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8xy1
RMSD bond length	0.009
RMSD bond angle	1.529
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.910	2.310
High resolution limit [Å]	2.240	2.240
Number of reflections	29804	2712
<I/σ(I)>	11.1
Completeness [%]	99.9
Redundancy	6.5
CC(1/2)	0.999	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	14.4% w/v PEG 8000, 80 mM Sodium cacodylate/ Hydrochloric acid pH 6.5, 160 mM Calcium acetate, 20% v/v Glycerol