5V26

1.78 angstrom crystal structure of P97H 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	2013-08-01
Detector	MAR scanner 300 mm plate
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	45.229, 57.692, 79.501
Unit cell angles	90.00, 103.82, 90.00

Refinement procedure

Resolution	38.600 - 1.790
R-factor	0.2
Rwork	0.198
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yfu
RMSD bond length	0.007
RMSD bond angle	0.887
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	1.850
High resolution limit [Å]	1.790	3.860	1.790
Rmerge	0.129	0.084	0.797
Rmeas	0.139	0.090	0.870
Rpim	0.050	0.033	0.343
Number of reflections	37328
<I/σ(I)>	5.4
Completeness [%]	98.9	99.9	89.6
Redundancy	7.3	7.5	5.7
CC(1/2)		0.994	0.787

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