5UJU

Crystal structure of NAD-dependent aldehyde dehydrogenase from Burkholderia multivorans

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	2016-11-09
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 62
Unit cell lengths	114.430, 114.430, 154.520
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.183 - 2.050
R-factor	0.1496
Rwork	0.148
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rjl
RMSD bond length	0.007
RMSD bond angle	0.788
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.085	0.053	0.522
Rmeas	0.089	0.056	0.553
Number of reflections	71387	775	5285
<I/σ(I)>	15.61	36.85	3.37
Completeness [%]	99.5	92.7	99.9
Redundancy	8.688	8.413	8.647
CC(1/2)	0.998	0.998	0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	RigakuReagents JCSG+ screen, E1: 100mM Sodium citrate tribasic, 100mM Sodium cocodylate/HCl pH 6.5: BumuA.00020.h.B1.PS37903 at 19.95mg/ml + 2mM NAD: cryo: 20% EG + 2mM NAD: tray 272909e1, puck LCP4-1. Imidazole tentatively modeled, it was present during purification.