6BVS

Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase I142A 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	58.306, 58.306, 230.483
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.197 - 2.318
R-factor	0.2101
Rwork	0.205
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yfu
RMSD bond length	0.009
RMSD bond angle	0.901
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
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	2.350
High resolution limit [Å]	2.310	6.270	2.310
Rmerge	0.211	0.136	0.933
Number of reflections	10918	672	519
<I/σ(I)>	4
Completeness [%]	99.9	99	99.8
Redundancy	17.6	14.5	19

Crystallization Conditions

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