8A97

ROOM TEMPERATURE CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) UNDER XENON PRESSURE (30 bar)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	293
Detector technology	PIXEL
Collection date	2012-07-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96860
Spacegroup name	P 21 21 21
Unit cell lengths	44.860, 169.460, 169.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.583 - 2.897
Rwork	0.192
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wj3
RMSD bond length	0.008
RMSD bond angle	1.312
Data reduction software	xia2
Data scaling software	xia2
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.583	2.950
High resolution limit [Å]	2.897	2.897
Rmerge	0.198	1.120
Rpim	0.061	0.623
Number of reflections	29421	1408
<I/σ(I)>	5.4	1.3
Completeness [%]	99.2	95.8
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
2	VAPOR DIFFUSION	7	293	PROTEIN AT 150 MG/ML IN STORAGE BUFFER 1.65M NA/K TARTRATE, 0.1M HEPES PH 7.0