6ND3

wild-type choline TMA lyase in complex with betaine aldehyde

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	105.218, 234.700, 159.020
Unit cell angles	90.00, 109.04, 90.00

Refinement procedure

Resolution	49.730 - 2.364
R-factor	0.1867
Rwork	0.186
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fau
RMSD bond length	0.002
RMSD bond angle	0.544
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.390
High resolution limit [Å]	2.350	2.350
Number of reflections	293583
<I/σ(I)>	10.4	2.1
Completeness [%]	99.7	99.7
Redundancy	6.8
CC(1/2)	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	16-19% PEG 8000, 0.2-0.4 M LiCl, and 0.1 M Tris pH 8.0