6DVX

Citrobacter freundii tyrosine phenol-lyase F448A mutant 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	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 2 21 21
Unit cell lengths	59.780, 132.670, 144.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.752 - 2.270
R-factor	0.187
Rwork	0.186
R-free	0.21880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vlh
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.752	37.752	2.330
High resolution limit [Å]	2.270	10.150	2.270
Rmerge	0.157	0.036	3.974
Rmeas	0.160	0.037	4.112
Number of reflections	54151	706	3951
<I/σ(I)>	17.68	70.6	0.88
Completeness [%]	99.8	98.1	99.9
Redundancy	27.743	23.615	15.015
CC(1/2)	1.000	1.000	0.367

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.05 M triethanolamine-HCl, 0.5 mM pyridoxal-5'-phosphate, 1 mM EDTA, 5 mM 2-mercaptoethanol, 36-40% PEG 5000 MME