8EHB

Structure of Tannerella forsythia selenomethionine-derivatized potempin D mutant I53M

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	110
Detector technology	PIXEL
Collection date	2021-05-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97926
Spacegroup name	P 1 21 1
Unit cell lengths	70.960, 78.150, 71.460
Unit cell angles	90.00, 117.82, 90.00

Refinement procedure

Resolution	63.200 - 2.400
R-factor	0.218
Rwork	0.218
R-free	0.23580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.009
RMSD bond angle	1.201
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.200	2.550
High resolution limit [Å]	2.400	2.400
Rmerge	0.147	1.517
Number of reflections	27047	4462
<I/σ(I)>	11.1	2.35
Completeness [%]	99.2
Redundancy	6.7
CC(1/2)	0.998	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Isolated selenomethionine-derivatised PotD mutant I53M at 14 mgL in 5 mM Tris-HCl, 50 mM sodium chloride, 0.02% sodium azide pH 8.0 was crystallised with 20% PEG 3350, 0.2 M diammonium hydrogen citrate as reservoir solution