4WHP

Resting Protocatechuate 3,4-dioxygenase (pseudomonas putida) at pH 6.5

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	127.919, 140.767, 168.191
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.020 - 1.541
R-factor	0.1416
Rwork	0.140
R-free	0.17190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t63
RMSD bond length	0.007
RMSD bond angle	1.332
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	1.570
High resolution limit [Å]	1.540	4.180	1.540
Rmerge	0.124	0.051	0.475
Rmeas	0.139	0.057	0.552
Rpim	0.061	0.025	0.277
Total number of observations	1026896
Number of reflections	206314
<I/σ(I)>	12.1
Completeness [%]	93.4	57.1	100
Redundancy	5	4.6	3.7
CC(1/2)		0.995	0.832

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 MES pH 6.5; 2:1 ratio of well sol. to 40 mg/ml protein solution in drop