6DUR

Citrobacter freundii tyrosine phenol-lyase complexed with L-phenylalanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-22
Detector	MAR CCD 130 mm
Wavelength(s)	1.000
Spacegroup name	P 2 21 21
Unit cell lengths	59.510, 133.330, 142.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.734 - 1.800
R-factor	0.1724
Rwork	0.172
R-free	0.19330
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_3211)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.734	48.734	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.124	0.043	3.756
Rmeas	0.129	0.045	4.025
Total number of observations	1406378
Number of reflections	104987	1352	7095
<I/σ(I)>	11.92	45.81	0.51
Completeness [%]	99.0	99.1	91.7
Redundancy	13.396	12.373	7.73
CC(1/2)	0.999	0.999	0.269

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	0.1 M triethanolamine-HCl, pH 8.0, 1 mM EDTA, 5 mM 2-mercaptoethanol, 0.1 mM PLP, 36-38% PEG 5000 MME