7UCI

SxtA Methyltransferase and decarboxylase didomain in complex with Mn2+ and SAH

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	2019-02-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 1
Unit cell lengths	43.802, 69.668, 127.608
Unit cell angles	86.44, 83.26, 83.95

Refinement procedure

Resolution	42.430 - 2.600
R-factor	0.2402
Rwork	0.237
R-free	0.29800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b3a
RMSD bond length	0.003
RMSD bond angle	0.651
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]	42.430	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.126
Number of reflections	44788	4306
<I/σ(I)>	8.57	1.39
Completeness [%]	97.8	94.19
Redundancy	3.6	3.5
CC(1/2)	0.995	0.696

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.25	277	12-14mg/mL SxtA MT-DC in 50mM Tris pH7.4, 50mM NaCl, 10%(v/v) glycerol, 5mM S-adenosyl-L-methionine (SAM), and 5mM MnCl2. Well solution: 5-8% PEG 20K, and 0.1M MES pH 6.25-6.5