7X1X

Crystal Structure of cis-4,5-dihydrodiol phthalate dehydrogenase in complex with NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	54.070, 92.070, 163.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.890 - 2.770
R-factor	0.2215
Rwork	0.219
R-free	0.27790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3moi
RMSD bond length	0.008
RMSD bond angle	1.783
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]	46.890	2.920
High resolution limit [Å]	2.770	2.770
Number of reflections	21448	3070
<I/σ(I)>	12.5	3.1
Completeness [%]	99.9
Redundancy	1.9
CC(1/2)	0.990	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG3350, 0.2M AMMONIUM PHOSPHATE DIBASIC, 100mM TRIS BUFFER pH 8.0