3T67

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-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-16
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	128.009, 140.782, 168.189
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.680 - 1.670
R-factor	0.1661
Rwork	0.165
R-free	0.18930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2PCD CHAINS A/M B/N C/O
RMSD bond length	0.013
RMSD bond angle	1.417
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.700
High resolution limit [Å]	1.670	4.530	1.670
Rmerge	0.055	0.027	0.575
Number of reflections	172718
<I/σ(I)>	14
Completeness [%]	99.3	97.4	99
Redundancy	5.7	5.4	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	1.5-1.8 M ammonium sulfate, 2-5 mM BME, 40-60 mM Tris-HCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K