6D61

Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase I142P from Cupriavidus metallidurans in complex with 4-Cl-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	58.701, 58.701, 231.896
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.351 - 1.740
R-factor	0.2017
Rwork	0.199
R-free	0.23680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yfu
RMSD bond length	0.006
RMSD bond angle	0.802
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	1.770
High resolution limit [Å]	1.740	4.720	1.740
Rmerge	0.101	0.048	0.909
Rmeas	0.103	0.050	0.931
Rpim	0.020	0.010	0.199
Number of reflections	25473	1476	1160
<I/σ(I)>	6.2
Completeness [%]	99.5	97.4	92.9
Redundancy	26.1	22.7	21.2
CC(1/2)		0.999	0.952

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 8.5