8K1H

Crystal structure of ethylene glycol-bound glycerol dehydrogenase from Klebsiella pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97940
Spacegroup name	I 4 2 2
Unit cell lengths	179.732, 179.732, 84.923
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.950 - 2.100
R-factor	0.1708
Rwork	0.170
R-free	0.19170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zxl
RMSD bond length	0.007
RMSD bond angle	0.975
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.140
High resolution limit [Å]	2.100	2.100
Rmeas	0.153	0.910
Number of reflections	40658	2023
<I/σ(I)>	49.5	2.2
Completeness [%]	100.0
Redundancy	17.6
CC(1/2)	0.996	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	297	0.6 M ammonium tartrate dibasic, 0.15 M sodium acetate trihydrate(pH4.6)