6DZ5

Citrobacter freundii tyrosine phenol-lyase F448A mutant complexed with L-alanine

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	CCD
Collection date	2017-11-30
Detector	MARRESEARCH
Wavelength(s)	1.0000
Spacegroup name	P 2 21 21
Unit cell lengths	59.880, 132.810, 145.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.470 - 2.260
R-factor	0.1847
Rwork	0.183
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vlf
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.470	44.470	2.320
High resolution limit [Å]	2.260	10.110	2.260
Rmerge	0.224	0.042	3.498
Rmeas	0.232	0.043	3.621
Total number of observations	794857
Number of reflections	54544	715	4029
<I/σ(I)>	10.59	42.11	0.85
Completeness [%]	98.7	97.8	100
Redundancy	14.573	11.32	14.955
CC(1/2)	0.998	0.999	0.314

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.05 M triethanolamine-HCl, pH 8.0, 1 mM EDTA, 5 mM 2-mercaptoethanol, 0.5 mM pyridoxal-5'-phosphate