7UCL

SxtA Methyltransferase variant F458H in complex with Mn2+ and malonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	78.640, 83.794, 117.821
Unit cell angles	90.00, 103.09, 90.00

Refinement procedure

Resolution	47.340 - 2.090
R-factor	0.2069
Rwork	0.206
R-free	0.23920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7uci
RMSD bond length	0.009
RMSD bond angle	1.023
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.340	2.160
High resolution limit [Å]	2.090	2.090
Rmerge	0.105	1.355
Rmeas	0.114
Rpim	0.043
Number of reflections	86845	54134
<I/σ(I)>	10.9	1.4
Completeness [%]	98.3	92.74
Redundancy	6.9	6.6
CC(1/2)	0.997	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	12-14 mg/mL SxtA methyltransferase F458H in (5mM S-adenosyl-L-methionine (SAM), 2mM sodium malonate, 5mM (R)-pantetheine, 5mM MnCl2) Well solution: 18% PEG 33550, 0.16M LiSO4, 0.1M Tris pH7