6M81

Crystal structure of TylM1 Y14F bound to SAH and dTDP-phenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	73.897, 92.353, 80.561
Unit cell angles	90.00, 106.44, 90.00

Refinement procedure

Resolution	36.956 - 1.782
R-factor	0.1769
Rwork	0.175
R-free	0.21180
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.820
High resolution limit [Å]	1.780	4.390	1.780
Rmerge	0.064	0.039	0.309
Rmeas	0.069	0.042	0.343
Rpim	0.026	0.016	0.146
Total number of observations	678249
Number of reflections	96413	6470	5285
<I/σ(I)>	14.9
Completeness [%]	97.5	96.1	80.7
Redundancy	7	6.6	4.6
CC(1/2)		0.998	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.46	298	Precipitant:27% w/v PEG 3350, 20 mM sodium malonate, 1.25% v/v 2-propanol, 5.6 mM trimethylamine, 100 mM Hepes pH 7.46 Protein:20 mM sodium malonate pH 7.0, 100 mM sodium chloride, 5 mM AdoMet, 5 mM dTDP-phenol, 9 mg/mL TylM1 Y14F Protein:Precipitant 4:2uL