6WTF

Structure of radical S-adenosylmethionine methyltransferase, TsrM, from Kitasatospora setae with tryptophan substrate and SAM analog (aza-SAM) bound

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	2018-12-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	50.355, 103.085, 105.757
Unit cell angles	90.00, 94.77, 90.00

Refinement procedure

Resolution	46.920 - 2.190
R-factor	0.2129
Rwork	0.211
R-free	0.24930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wte
RMSD bond length	0.004
RMSD bond angle	0.672
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.12_2829)
Refinement software	PHENIX (1.18_3845)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.270
High resolution limit [Å]	2.190	2.190
Rmerge		0.610
Rpim		0.280
Number of reflections	53942	4655
<I/σ(I)>	6.47	2.22
Completeness [%]	97.1
Redundancy	4.8
CC(1/2)	0.800	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.1 M tri-sodium citrate, pH 5.6, 20% (v/v) isopropanol, 20% (w/v) PEG 4000, and 0.05 M nickel (II) dichloride hexahydrate