7SWK

NAD/NADP-dependent betaine aldehyde dehydrogenase from Klebsiella pneumoniae subsp. pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-03-18
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	86.350, 165.690, 167.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.220 - 1.800
R-factor	0.1468
Rwork	0.146
R-free	0.17450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cbb
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.20rc1_4392)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.220	40.220	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.066	0.024	0.566
Rmeas	0.073	0.027	0.619
Total number of observations	673798
Number of reflections	110953	1339	8148
<I/σ(I)>	17.27	46.6	3.23
Completeness [%]	99.7	97	99.9
Redundancy	6.073	5.712	6.208
CC(1/2)	0.999	0.999	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	287	KlpnC.00252.a.B1.PW38989 [Barcode: 321954b11, PuckID: yis2-2, Cryo: Direct, BEAMLINE: APS21idf, Collected date: 07292021, Concentration: 10 mg/mL] 100 mM Sodium citrate tribasic / Hydrochloric Acid pH 5.6, 30.0% (v/v) MPD, 200 mM Ammonium acetate