6VUE

wild-type choline TMA lyase in complex with 1-methyl-1,2,3,6-tetrahydropyridin-3-ol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 42 21 2
Unit cell lengths	228.525, 228.525, 78.792
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.386 - 2.280
R-factor	0.1654
Rwork	0.164
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fau
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.360
High resolution limit [Å]	2.276	4.910	2.280
Rmerge	0.173	0.065	0.571
Rmeas	0.177	0.067	0.608
Rpim	0.036	0.013	0.194
Number of reflections	94805	10040	8845
<I/σ(I)>	5.2
Completeness [%]	99.4	100	94.4
Redundancy	21.8	25.6	7.8
CC(1/2)		0.999	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	298	1.3 M sodium malonate pH 7.6