6NV8

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

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	2018-11-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 2 21 21
Unit cell lengths	59.350, 143.110, 133.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.450 - 2.260
R-factor	0.1732
Rwork	0.172
R-free	0.21570
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]	42.450	2.340
High resolution limit [Å]	2.260	2.260
Rmerge	0.084	2.155
Rmeas	0.092	2.356
Rpim	0.036	0.943
Number of reflections	54045	5325
<I/σ(I)>	12.88	0.69
Completeness [%]	99.8	99.83
Redundancy	6.5	6.1
CC(1/2)	0.999	0.330

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.05 M triethanolamine hydrochloride, pH 8.0, 0.2 M KCl, 1 mM DTT, 0.5 mM pyridoxal-5'-phosphate, 40% PEG 5000 MME