9DRA

Crystal structure of Catechol 1,2-dioxygenase from Burkholderia multivorans (Iron and 4,5-dichloro-1,2-catechol bound)

This is a non-PDB format compatible entry.

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	115.393, 52.306, 120.402
Unit cell angles	90.00, 92.50, 90.00

Refinement procedure

Resolution	52.890 - 1.620
R-factor	0.158
Rwork	0.157
R-free	0.18310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.988
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]	120.290	1.660
High resolution limit [Å]	1.620	1.620
Rmerge	0.102	1.308
Rmeas	0.111	1.426
Rpim	0.045	0.560
Total number of observations	562301	42349
Number of reflections	91411	6729
<I/σ(I)>	10.4	1.7
Completeness [%]	99.9
Redundancy	6.2	6.3
CC(1/2)	0.998	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	20% 4000, 0.2M CaCl2, 0.1M Tris 8.5 , BumuA.00107.d.A2.PW32075 at 21.7 mg/mL. plate Liu-S-128 A5. Overnight soak in 20mM 4,5-dichloro-1,2-catechol (45C) supplemented with 5mM FeCl2. Partial 45C occupancy which was modeled as the enol form. Puck: PSL-1902, Cryo: 32% (w/v) 4000, 0.2M CaCl2, 0.1M Tris 8.5