4WHS

4-fluorocatechol bound to 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	128.013, 140.665, 168.138
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.550 - 1.350
R-factor	0.1378
Rwork	0.136
R-free	0.16690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t63
RMSD bond length	0.008
RMSD bond angle	1.402
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	1.370
High resolution limit [Å]	1.350	3.660	1.350
Rmerge	0.099	0.049	0.506
Rmeas	0.110	0.056	0.564
Rpim	0.048	0.026	0.247
Total number of observations	1617767
Number of reflections	309614
<I/σ(I)>	12.3
Completeness [%]	94.7	51.1	100
Redundancy	5.2	4.4	5.1
CC(1/2)		0.992	0.835

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