7VJU

Crystal Structure of terephthalate dioxygenase from Comamonas testosteroni KF1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-18
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.965
Spacegroup name	P 21 21 21
Unit cell lengths	91.561, 134.213, 145.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.150 - 2.270
R-factor	0.1598
Rwork	0.157
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gzx
RMSD bond length	0.011
RMSD bond angle	2.019
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.150	2.320
High resolution limit [Å]	2.270	2.270
Number of reflections	79803	4634
<I/σ(I)>	16.5
Completeness [%]	96.7
Redundancy	1.9
CC(1/2)	0.984	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.4 M Ammonium phosphate dibasic, 0.1 M Tris pH 8.5, and 4% PEG 4,000