6MME

Citrobacter freundii tyrosine phenol-lyase complexed with 4-hydroxypyridine and aminoacrylate from S-ethyl-L-cysteine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 2 21 21
Unit cell lengths	59.720, 133.300, 144.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.175 - 1.900
R-factor	0.1643
Rwork	0.164
R-free	0.19820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vlf
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.175	1.968
High resolution limit [Å]	1.900	1.900
Rmerge	0.118	4.442
Rmeas	0.121	4.544
Rpim	0.026	0.951
Number of reflections	90235	8809
<I/σ(I)>	18.16
Completeness [%]	98.6	97.61
Redundancy	21.8	22.4
CC(1/2)	1.000	0.401

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.05 M triethanolamine-hCl, pH 8.0, 0.2 M KCl, 0.5 mM PLP, 1 mM DTT