6D0P

1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3-dioxygenase from Acinetobacter baumannii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-14
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	95.481, 131.977, 123.987
Unit cell angles	90.00, 103.58, 90.00

Refinement procedure

Resolution	29.810 - 1.880
R-factor	0.15975
Rwork	0.158
R-free	0.19039
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.340
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.910
High resolution limit [Å]	1.880	1.880
Rmerge	0.094	0.763
Rmeas	0.107	0.865
Rpim	0.050	0.404
Number of reflections	120737	6014
<I/σ(I)>	15.7	2.1
Completeness [%]	99.9	100
Redundancy	4.5	4.4
CC(1/2)		0.649

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292	8.5 mg/mL protein in 0.01 M Tris, pH 8.3, screen: Classics II (H1) (0.2 M ammonium acetate, 0.1 M Bis-Tris, pH 8.5, 25% w/v PEG3350)