6M83

Crystal structure of TylM1 S120A 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	2014-07-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	I 2 2 2
Unit cell lengths	64.521, 91.267, 93.629
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.995 - 1.369
R-factor	0.1542
Rwork	0.153
R-free	0.18170
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	1.400
High resolution limit [Å]	1.369	3.450	1.370
Rmerge	0.049	0.032	0.423
Rmeas	0.051	0.033	0.487
Rpim	0.014	0.009	0.232
Number of reflections	57236	3822	2806
<I/σ(I)>	19
Completeness [%]	97.9	99	77.3
Redundancy	12.6	13.2	3.2
CC(1/2)		0.999	0.838

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	298	Precipitant:27% w/v PEG 3350, 20 mM sodium malonate, 1% v/v 2-propanol, 4.5 mM trimethylamine, 100 mM Hepes pH 7.7 Protein:20 mM sodium malonate pH 7.0, 100 mM sodium chloride, 5 mM AdoMet, 5 mM dTDP-phenol, 18 mg/mL TylM1 S120A Protein:Precipitant 4:2uL