7KQR

A 1.89-A resolution substrate-bound crystal structure of heme-dependent tyrosine hydroxylase from S. sclerotialus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	47.707, 129.781, 48.440
Unit cell angles	90.00, 93.87, 90.00

Refinement procedure

Resolution	48.330 - 1.890
R-factor	0.1679
Rwork	0.166
R-free	0.20730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SeMet-substituted
RMSD bond length	0.007
RMSD bond angle	0.899
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.10)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.890	5.130	1.890
Rmerge	0.123	0.058	0.962
Rmeas	0.145	0.068	1.148
Rpim	0.076	0.035	0.619
Total number of observations	161341
Number of reflections	46307	2372	2268
<I/σ(I)>	3.5
Completeness [%]	98.9	98.8	97.8
Redundancy	3.5	3.6	3.3
CC(1/2)		0.994	0.566

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