6CD3

Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase I142A from Cupriavidus metallidurans in complex with 3-HAA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-03
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 65 2 2
Unit cell lengths	58.410, 58.410, 230.814
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.062 - 2.612
R-factor	0.1975
Rwork	0.192
R-free	0.24880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l2n
RMSD bond length	0.007
RMSD bond angle	0.974
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.178	0.090	0.439
Number of reflections	7693	476	350
<I/σ(I)>	5.3
Completeness [%]	98.4	95.8	87.1
Redundancy	15.2	16.1	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	PEG 8000 13%, 0.1 M Tris-HCl, 0.2 M MgCl2, pH 8.5