6D0G

1.78 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	2018-02-06
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	41.883, 73.616, 202.741
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.780 - 1.780
R-factor	0.17629
Rwork	0.174
R-free	0.21009
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.509
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.810
High resolution limit [Å]	1.780	1.780
Rmerge	0.095	0.755
Rmeas	0.098	0.790
Rpim	0.026	0.223
Number of reflections	29760	1272
<I/σ(I)>	29.3	3.3
Completeness [%]	97.2	85.4
Redundancy	13.3	11.7
CC(1/2)		0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	292	8.0 mg/mL protein in 0.01 M Tris, pH 8.3, screen: PACT (F2) (0.2 M sodium bromide, 0.1 M Bis-Tris propane, pH 6.5, 20% w/v PEG3350)