7WZD

Crystal Structure of cis-4,5-dihydrodiol phthalate dehydrogenase 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)	0.965460
Spacegroup name	P 21 21 21
Unit cell lengths	54.177, 90.696, 164.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.920 - 2.800
R-factor	0.1944
Rwork	0.191
R-free	0.26180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3moi
RMSD bond length	0.007
RMSD bond angle	1.623
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]	60.920	2.950
High resolution limit [Å]	2.800	2.800
Number of reflections	19666	2737
<I/σ(I)>	6.2	3.1
Completeness [%]	95.5
Redundancy	1.8
CC(1/2)	0.943	0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG 3350, 0.2 M Ammonium phosphate dibasic, 100 mM Tris buffer pH 8.0