5V27

2.35 angstrom crystal structure of P97V 3-hydroxyanthranilate-3,4-dioxygenase from Cupriavidus metallidurans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-07-12
Detector	MAR scanner 300 mm plate
Wavelength(s)	1
Spacegroup name	P 65 2 2
Unit cell lengths	58.032, 58.032, 231.868
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.973 - 2.352
R-factor	0.2125
Rwork	0.209
R-free	0.27440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yfu
RMSD bond length	0.007
RMSD bond angle	0.820
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.430
High resolution limit [Å]	2.350	5.060	2.350
Rmerge	0.126	0.062	0.546
Rmeas	0.129	0.064	0.556
Rpim	0.026	0.014	0.106
Number of reflections	10362
<I/σ(I)>	5.6
Completeness [%]	98.7	98	100
Redundancy	27.6	21.3	24.8
CC(1/2)		0.998	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	100 mM Tris-HCl, 200 mM MgCl2, 20% PEG 8000, and 1 mM DTT, pH 8.0