9KQ1

Crystal structure of L-2-keto-3-deoxypentonate 4-dehydrogenase bound to NAD(H)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	293
Detector technology	PIXEL
Collection date	2023-06-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	C 2 2 21
Unit cell lengths	76.879, 85.293, 134.823
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.570 - 2.480
R-factor	0.2393
Rwork	0.238
R-free	0.26890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.002
RMSD bond angle	0.462
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.570	2.220
High resolution limit [Å]	2.150	2.150
Number of reflections	24511	2103
<I/σ(I)>	6.7
Completeness [%]	100.0
Redundancy	6.2
CC(1/2)	0.993	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.2 M Magnesium chloride hexahydrate,0.1 M HEPES pH7.5,25% Polyethylene glycol