9J0W

CRYSTAL STRUCTURE OF A NOVEL ALDEHYDE DEHYDROGENASE FROM KLEBSIELLA PNEUMONIAE IN COMPLEX WITH COENZYME

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.961830
Spacegroup name	P 21 21 21
Unit cell lengths	101.110, 144.254, 150.336
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.920 - 2.510
R-factor	0.2261
Rwork	0.224
R-free	0.26520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.264
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.21_5207: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.080	2.570
High resolution limit [Å]	2.510	2.510
Rmerge	0.201	1.855
Rmeas	0.212	1.957
Rpim	0.065	0.614
Total number of observations	755137	43152
Number of reflections	75475	4357
<I/σ(I)>	13	1.2
Completeness [%]	99.9
Redundancy	10	9.9
CC(1/2)	0.997	0.497

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1M MMT, 25% PEG1500, Glycerol