9J0S

CRYSTAL STRUCTURE OF A NOVEL ALDEHYDE DEHYDROGENASE FROM KLEBSIELLA PNEUMONIAE WITH LIGAND

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17UM
Synchrotron site	SSRF
Beamline	BL17UM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979176
Spacegroup name	P 21 21 21
Unit cell lengths	102.150, 144.774, 150.239
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.360 - 2.880
R-factor	0.21
Rwork	0.207
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.142
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21_5207: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.360	2.970
High resolution limit [Å]	2.880	2.880
Number of reflections	51167	4372
<I/σ(I)>	5.4	1
Completeness [%]	99.9
Redundancy	1.9	1.9
CC(1/2)	0.984	0.475

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1M MMT, 25% PEG1500, 10% Glycerol