6DBB

Crystal structure of a Putative aldehyde dehydrogenase family protein Burkholderia cenocepacia J2315 in complex with partially reduced NADH

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	2018-04-05
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	I 2 2 2
Unit cell lengths	110.670, 124.980, 246.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.813 - 2.100
R-factor	0.1479
Rwork	0.147
R-free	0.18930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model identified with SIMBAD MR done with 4pxnA as per MoRDa
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SIMBAD
Refinement software	PHENIX ((dev_3092))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.813	45.813	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.082	0.031	0.507
Rmeas	0.092	0.036	0.566
Number of reflections	99329	1207	7309
<I/σ(I)>	12.78	28.4	3.08
Completeness [%]	99.8	97.3	100
Redundancy	4.898	4.17	5.062
CC(1/2)	0.997	0.998	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	Molecular Dimensions Morpheus screen, H2: 10% PEG 8000, 20% EG: 20mM of each amino acid: sodium L-glutamate, DL-alanine, glycine, DL-lysine HCl, DL-serine: 100mM MES / Imidazole pH 6.5: BuceA.00020.r.B1.PW37259 at 20mg/ml + 2.5mM NAD: cryo: direct: tray 299802h2: puck bit3-4