7KQU

A 1.58-A resolution crystal structure of ferric-hydroperoxo intermediate of L-tyrosine hydroxylase in complex with 3-fluoro-L-tyrosine

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	2019-12-07
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97919
Spacegroup name	P 1 21 1
Unit cell lengths	47.523, 129.329, 48.380
Unit cell angles	90.00, 94.03, 90.00

Refinement procedure

Resolution	45.215 - 1.579
R-factor	0.1573
Rwork	0.157
R-free	0.18870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kqr
RMSD bond length	0.006
RMSD bond angle	0.861
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	1.610
High resolution limit [Å]	1.579	4.290	1.580
Rmerge	0.155	0.088	0.749
Rmeas	0.175	0.102	0.877
Rpim	0.081	0.049	0.448
Number of reflections	79437	3965	4000
<I/σ(I)>	4.9
Completeness [%]	99.8	97.7	99.9
Redundancy	4.7	4.7	3.5
CC(1/2)		0.983	0.627

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