6Q1B

Crystal structure of oxidized iodotyrosine deiodinase (IYD) bound to FMN and 3-fluoro-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	2019-05-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	42.305, 80.772, 102.076
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.554 - 1.596
R-factor	0.1676
Rwork	0.166
R-free	0.20320
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.015
RMSD bond angle	1.393
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.080	39.080	1.620
High resolution limit [Å]	1.596	8.740	1.600
Rmerge	0.130	0.068	1.618
Rmeas	0.133	0.069	1.653
Rpim	0.026	0.014	0.332
Total number of observations		8477	49162
Number of reflections	47254	356	2162
<I/σ(I)>	17	34	2.1
Completeness [%]	99.6	99.4	93.2
Redundancy	26.1	23.8	22.7
CC(1/2)	0.999	0.999	0.883

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