4GHH

Structure of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with 4-Nitrocatechol at 1.55 Ang resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-04-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9801
Spacegroup name	P 21 21 2
Unit cell lengths	110.246, 150.509, 96.243
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.830 - 1.550
R-factor	0.12534
Rwork	0.123
R-free	0.16466
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ojt
RMSD bond length	0.012
RMSD bond angle	1.477
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	REFMAC (5.6.0117)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.100	1.630
High resolution limit [Å]	1.550	1.550
Rmerge	0.037	0.413
Number of reflections	231042
<I/σ(I)>	12.1	2
Completeness [%]	99.9	99.8
Redundancy	5.9	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	13% PEG6000, 0.1M calcium chloride, 0.1M Tris-HCl. Cryoprotectant 25% PEG400. Ligand soaking: 2mM 4-nitrocatechol for 1.5 hours in anaerobic glovebox atmosphere prior to cryo-cooling in liquid nitrogen., pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K