8GZ4

Crystal structure of MPXV phosphatase

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	2022-09-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9777
Spacegroup name	I 4 2 2
Unit cell lengths	62.480, 62.480, 170.494
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.675 - 1.802
R-factor	0.1748
Rwork	0.172
R-free	0.19650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cm3
RMSD bond length	0.008
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.675	30.675	1.850
High resolution limit [Å]	1.800	8.060	1.800
Rmerge	0.073	0.031	0.662
Rmeas	0.076	0.033	0.683
Number of reflections	29840	225	1176
<I/σ(I)>	25.92	59.36	4.74
Completeness [%]	99.9	97	99.6
Redundancy	16.089	13.236	16.471
CC(1/2)	0.999	0.999	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	BIS-TRIS, PEG 3350, Lithium sulfate