6MVS

Structure of a bacterial ALDH16 complexed with NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-02
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 2
Unit cell lengths	79.046, 158.970, 62.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.779 - 1.650
R-factor	0.1701
Rwork	0.169
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	homology model built with Swiss-Model using 5kf6 as the template
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.480	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.117	0.757
Rmeas	0.129	0.950
Rpim	0.052	0.564
Number of reflections	92182	3411
<I/σ(I)>	10
Completeness [%]	96.8	73.7
Redundancy	6	2.3
CC(1/2)	0.993	0.471

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	Protein was concentrated to 6 mg/ml in a storage buffer consisting of 20 mM Tris-HCl at pH 8.0, 100 mM NaCl, 2.5% glycerol and 0.5 mM TCEP. The crystallization reservoir solution contained 20% (w/v) polyethylene glycol (PEG) 3350, 200 mM ammonium sulfate and 100 mM Bis-Tris at pH 5.5.