2WJ3

CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) FROM ARTHROBACTER NITROGUAJACOLICUS RU61A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2009-01-23
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	45.170, 167.860, 168.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.160 - 2.090
R-factor	0.198
Rwork	0.196
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	HOD H251A MUTANT SOLVED BY SAD IN SPACE GROUP P 43 21 2 AND NOT FULLY REFINED
RMSD bond length	0.016
RMSD bond angle	1.528
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0070)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.150	2.210
High resolution limit [Å]	2.090	2.090
Rmerge	0.070	0.470
Number of reflections	75553
<I/σ(I)>	11.8	5.3
Completeness [%]	99.6	100
Redundancy	4.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		HIS6-HOD AT 150 MG/ML IN STORAGE BUFFER IN THE PRESENCE OF A RESERVOIR COMPOSED OF 1.65 M SODIUM/POTASSIUM TARTRATE, 0.1 M HEPES PH 7.0