8VMK

A crystal structure of heme-dependent tyrosine hydroxylase complexed with a substrate analog, 3-(4-hydroxyphenyl)propionic acid

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	2020-09-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.96682
Spacegroup name	P 1 21 1
Unit cell lengths	47.634, 129.819, 48.420
Unit cell angles	90.00, 93.86, 90.00

Refinement procedure

Resolution	48.310 - 1.560
R-factor	0.1875
Rwork	0.187
R-free	0.21260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.984
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.590
High resolution limit [Å]	1.560	4.230	1.560
Rmerge		0.049	0.491
Rmeas	0.087	0.056	0.558
Rpim	0.039	0.025	0.259
Number of reflections	82562	4122	4066
<I/σ(I)>	8.1
Completeness [%]	99.4	97.3	98.9
Redundancy	4.9	4.7	4.3
CC(1/2)		0.995	0.809

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