6MLS

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

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	2018-06-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 2 21 21
Unit cell lengths	59.640, 133.510, 143.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.049 - 1.770
R-factor	0.1665
Rwork	0.166
R-free	0.19270
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	Inner shell	Outer shell
Low resolution limit [Å]	55.049	55.049	1.820
High resolution limit [Å]	1.770	7.920	1.770
Rmerge	0.127	0.040	2.254
Rmeas	0.131	0.041	2.384
Number of reflections	111770	1429	7966
<I/σ(I)>	13.31	39.35	0.99
Completeness [%]	99.7	99.4	96.6
Redundancy	20.171	18.686	9.501
CC(1/2)	0.999	0.999	0.513

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, 36-40% PEG 5000 MME