6TYK

Crystal structure of iodotyrosine deiodinase (IYD) in the semiquinone form bound to FMN and 3-iodo-L-tyrosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	43.035, 81.176, 104.146
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.818 - 1.350
R-factor	0.1595
Rwork	0.158
R-free	0.19410
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	1.006
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.020	38.020	1.370
High resolution limit [Å]	1.350	7.390	1.350
Rmerge	0.092	0.080	1.487
Rmeas	0.102	0.088	1.668
Rpim	0.043	0.037	0.741
Total number of observations	437630	3052	19380
Number of reflections	80875	586	3926
<I/σ(I)>	8.2	16.2	1.6
Completeness [%]	99.9	99.5	99
Redundancy	5.4	5.2	4.9
CC(1/2)	0.997	0.992	0.459

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	100 mM sodium citrate, pH 4.5, 3 M sodium chloride