9K6K

monkeypox thymidine kinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	193
Detector technology	PIXEL
Collection date	2023-03-15
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	94.272, 63.762, 117.106
Unit cell angles	90.00, 111.16, 90.00

Refinement procedure

Resolution	31.881 - 2.826
R-factor	0.2265
Rwork	0.225
R-free	0.26390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.697
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	109.210	2.980
High resolution limit [Å]	2.826	2.830
Rmerge	0.096	0.634
Rmeas	0.121	0.826
Rpim	0.073	0.524
Number of reflections	15394	2131
<I/σ(I)>	8.5	2.4
Completeness [%]	97.9
Redundancy	4.3
CC(1/2)	0.994	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		297	PEG 400, potassium phosphate