4WHO

Resting Protocatechuate 3,4-dioxygenase (pseudomonas putida) at pH 8.5

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	2014-07-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	I 2 2 2
Unit cell lengths	128.092, 140.636, 168.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.450 - 1.830
R-factor	0.1819
Rwork	0.180
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t63
RMSD bond length	0.012
RMSD bond angle	1.516
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.830	4.970	1.830
Rmerge	0.162	0.076	0.453
Rmeas	0.184	0.087	0.513
Rpim	0.086	0.041	0.236
Total number of observations	559978
Number of reflections	121908
<I/σ(I)>	13.1
Completeness [%]	90.9	65.6	99.9
Redundancy	4.6	4.3	4.6
CC(1/2)		0.981	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	1.2 M Ammonium Sulfate, 2.5 mM 2-mercaptoethanol, 100 mM Tris-HCl pH 8.5; 2:1 ratio of well sol. to 40 mg/ml protein solution in drop