2H0V

Crystal structure of a putative quercetin 2,3-dioxygenase (yxag, bsu39980) from bacillus subtilis at 2.60 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-10-12
Detector	ADSC QUANTUM
Spacegroup name	P 21 21 21
Unit cell lengths	97.416, 128.659, 133.889
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.780 - 2.600
R-factor	0.169
Rwork	0.167
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1y3tA
RMSD bond length	0.015
RMSD bond angle	1.470
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.778	29.780	2.670
High resolution limit [Å]	2.600	11.630	2.600
Rmerge	0.104	0.027	0.771
Total number of observations		2811	18694
Number of reflections	52320	613	3831
<I/σ(I)>	6.8	21	1
Completeness [%]	99.8	92.5	100
Redundancy	5.4	4.6	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP		277	10.0% PEG-3350, 0.4M Ammonium Tartrate, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K