9DR8

Crystal structure of Catechol 1,2-dioxygenase from Burkholderia multivorans (Iron bound)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-14
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	115.467, 52.327, 120.396
Unit cell angles	90.00, 92.50, 90.00

Refinement procedure

Resolution	57.680 - 1.420
R-factor	0.145
Rwork	0.143
R-free	0.17270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.807
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5449: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	120.280	1.460
High resolution limit [Å]	1.420	1.420
Rmerge	0.090	1.143
Rmeas	0.098	1.240
Rpim	0.039	0.475
Total number of observations	874961	66205
Number of reflections	135545	10027
<I/σ(I)>	9.8	1.6
Completeness [%]	99.9
Redundancy	6.5	6.6
CC(1/2)	0.998	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	25% (w/v) 4000, 0.2M CaCl2, 0.1M Tris 8.5, BumuA.00107.d.A2.PW32075 at 21.7 mg/mL. plate Liu-S-128 B7. Protein prepared in the presence of FeCl2. Puck: PSL-1602, Cryo: 32% (w/v) 4000, 0.2M CaCl2, 0.1M Tris 8.5