3OJT

Structure of native Fe-containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-05-15
Detector	PSI PILATUS 6M
Wavelength(s)	0.9999
Spacegroup name	P 21 21 2
Unit cell lengths	110.747, 151.229, 96.385
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.490 - 1.700
R-factor	0.16099
Rwork	0.160
R-free	0.18796
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ig9
RMSD bond length	0.015
RMSD bond angle	1.461
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]	89.430	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.064	0.427
Number of reflections	174363
<I/σ(I)>	8.6	2
Completeness [%]	98.3	98.6
Redundancy	3.4	3.3

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