7KQS

A 1.68-A resolution 3-fluoro-L-tyrosine bound crystal structure of heme-dependent tyrosine hydroxylase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2020-02-13
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97919
Spacegroup name	P 1 21 1
Unit cell lengths	47.526, 129.719, 48.533
Unit cell angles	90.00, 94.19, 90.00

Refinement procedure

Resolution	47.399 - 1.677
R-factor	0.1734
Rwork	0.172
R-free	0.20260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kqr
RMSD bond length	0.006
RMSD bond angle	0.855
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.710
High resolution limit [Å]	1.677	4.560	1.680
Rmerge	0.110	0.060	0.961
Rmeas	0.124	0.068	1.106
Rpim	0.056	0.031	0.539
Number of reflections	66499	3377	3255
<I/σ(I)>	6.9
Completeness [%]	99.8	98.9	98.2
Redundancy	4.7	5	3.9
CC(1/2)		0.994	0.635

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1 M Bis-Tris (pH 6.1), 0.2 M MgCl2, and 16% (w/v) PEG 3350