6BVQ

Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase N27A from Cupriavidus metallidurans in complex with 4-Cl-3-HAA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 65 2 2
Unit cell lengths	58.608, 58.608, 236.316
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.116 - 2.084
R-factor	0.232
Rwork	0.228
R-free	0.26710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yfu
RMSD bond length	0.011
RMSD bond angle	0.935
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
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	2.180
High resolution limit [Å]	2.084	4.520	2.100
Rmerge	0.236	0.203	0.394
Number of reflections	14268	1582	1466
<I/σ(I)>	6.6
Completeness [%]	94.3	91.4	100
Redundancy	28.7	23.4	31.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	PEG 8000 15%, 0.1M Tris-HCl, 0.2 M MgCl2, pH 8.5