3MI1

Axial Ligand Swapping In Double Mutant Maintains Intradiol-cleavage Chemistry in Protocatechuate 3,4-Dioxygenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	128.046, 140.876, 168.048
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.520 - 1.740
R-factor	0.14948
Rwork	0.148
R-free	0.17376
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.370
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.740
Rmerge	0.084
Number of reflections	145939
<I/σ(I)>	10.3
Completeness [%]	99.7
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	1.5-1.8 M ammonium sulfate, 40-60 mM TRIS pH8.5, with 5 mM BME, varying ML:ENZ ratios from 1:2 up to 4:1, VAPOR DIFFUSION, HANGING DROP, temperature 277K