3ON5

Crystal structure of a xanthine dehydrogenase (BH1974) from Bacillus halodurans at 2.80 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-06-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.978954,0.918370
Spacegroup name	P 43 21 2
Unit cell lengths	94.244, 94.244, 245.536
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	94.244 - 2.800
R-factor	0.1961
Rwork	0.195
R-free	0.22180
Structure solution method	MAD + MOLECULAR REPLACEMENT
Starting model (for MR)	2we8
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	Rosetta
Refinement software	BUSTER-TNT (BUSTER 2.8.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	94.244	94.244	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge		0.011	0.011
Total number of observations		6406	25727
Number of reflections	28218
<I/σ(I)>	12.6	20.9	0.7
Completeness [%]	99.9	99.6	99.9
Redundancy	6.5	6.1	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	5.0% PEG-6000, 1.1M LiCl, 0.1M Citrate pH 5.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K