7E4S

Crystal structure of Lactobacillus rhamnosus 4-deoxy-L-threo-5-hexosulose-uronate ketol-isomerase KduI complexed with HEPES

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-25
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	94.290, 189.250, 117.800
Unit cell angles	90.00, 106.24, 90.00

Refinement procedure

Resolution	47.310 - 2.790
R-factor	0.1682
Rwork	0.165
R-free	0.23820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ywk
RMSD bond length	0.008
RMSD bond angle	1.103
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.310	2.960
High resolution limit [Å]	2.790	2.790
Number of reflections	48121	7729
<I/σ(I)>	9.5
Completeness [%]	98.1
Redundancy	3.16
CC(1/2)	0.989	0.414

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M HEPES, 1 mM 4-deoxy-L-threo-5-hexosulose-uronate, 1 mM rhamnose,10% PEG 6000, 25% ethylene glycol