5V28

2.72 angstrom crystal structure of P97A 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	2013-07-07
Detector	MAR scanner 300 mm plate
Wavelength(s)	1
Spacegroup name	P 65 2 2
Unit cell lengths	58.602, 58.602, 231.523
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.206 - 2.724
R-factor	0.1956
Rwork	0.192
R-free	0.26180
RMSD bond length	0.010
RMSD bond angle	1.095
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	2.820
High resolution limit [Å]	2.720	5.860	2.720
Rmerge	0.187	0.112	0.514
Rmeas	0.191	0.114	0.560
Rpim	0.036	0.022	0.207
Total number of observations	145783
Number of reflections	6174
<I/σ(I)>	5
Completeness [%]	87.9	99	36.6
Redundancy	23.6	27.6	4.6
CC(1/2)		0.999	0.828

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