6D62

Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase I142P from Cupriavidus metallidurans in complex with 3-HAA

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	2018-04-12
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97919
Spacegroup name	P 65 2 2
Unit cell lengths	58.881, 58.881, 232.305
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.441 - 1.770
R-factor	0.1892
Rwork	0.187
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yfu
RMSD bond length	0.006
RMSD bond angle	0.848
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.770	4.800	1.770
Rmerge	0.082	0.054	0.314
Rmeas	0.087	0.058	0.333
Rpim	0.028	0.019	0.109
Number of reflections	24171	1330	1151
<I/σ(I)>	8.6
Completeness [%]	98.6	91.2	97.9
Redundancy	9.9	8.2	9
CC(1/2)		0.997	0.969

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	PEG 8000 10%, 1 mM DTT, 100 mM Tris-HCl, 200 mM MgCl2, pH 8.50