3OJN

Structure of Mn-substituted Homoprotocatechuate 2,3-Dioxygenase at 1.65 Ang resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9763
Spacegroup name	P 21 21 2
Unit cell lengths	110.542, 151.497, 96.359
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.770 - 1.650
R-factor	0.14932
Rwork	0.148
R-free	0.17662
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ig9
RMSD bond length	0.013
RMSD bond angle	1.403
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.780	1.740
High resolution limit [Å]	1.650	1.650
Rmerge	0.061	0.357
Number of reflections	188772
<I/σ(I)>	7.3	2
Completeness [%]	97.6	98.5
Redundancy	3.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	13% PEG6000, 0.125 M calcium chloride, 0.1 M Tris-HCl, Cryoprotectant 25% PEG400, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	13% PEG6000, 0.125 M calcium chloride, 0.1 M Tris-HCl, Cryoprotectant 25% PEG400, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	13% PEG6000, 0.125 M calcium chloride, 0.1 M Tris-HCl, Cryoprotectant 25% PEG400, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K