6D6Y

AprA Methyltransferase 2 - GNAT didomain in complex with 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	2016-11-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	C 1 2 1
Unit cell lengths	151.395, 54.206, 109.300
Unit cell angles	90.00, 131.81, 90.00

Refinement procedure

Resolution	48.861 - 2.246
R-factor	0.177
Rwork	0.174
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5THY & 2REE
RMSD bond length	0.008
RMSD bond angle	0.983
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.10.1)
Refinement software	PHENIX (1.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.861	48.861	2.380
High resolution limit [Å]	2.246	6.680	2.246
Rmerge	0.090	0.039	0.998
Rmeas	0.099	0.043	1.086
Number of reflections	60876	1246	5017
<I/σ(I)>	12.09	36.22	1.6
Completeness [%]	98.4	96	97.8
Redundancy	6.067	5.627	6.356
CC(1/2)	0.998	0.999	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.01-0.05 M trimethylamine N-oxide, 12-17% PEG8000, 0.12 M Tris, pH 7.5