5TD3

Crystal structure of Catechol 1,2-dioxygenase from Burkholderia vietnamiensis

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	2016-02-03
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	169.410, 55.860, 85.690
Unit cell angles	90.00, 116.30, 90.00

Refinement procedure

Resolution	40.513 - 1.750
R-factor	0.1779
Rwork	0.177
R-free	0.21010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dmh
RMSD bond length	0.006
RMSD bond angle	0.818
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.513		1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.052	0.022	0.577
Number of reflections	72445
<I/σ(I)>	16.72	42.61	2.48
Completeness [%]	99.5	93.9	99.8
Redundancy	4.15
CC(1/2)	0.999	0.999	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	Rigaku Reagents Screen JCSG+ well D6: 0.2 M Magnesium Chloride, 20% PEG 8000, 0.1 M Tris pH 8.5; 0.4 uL screen : 0.4 uL BuviA.00117.a.B1.PS02511 at 21.4 mg/ml