6MVT

Structure of a bacterial ALDH16 complexed with NADH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2017-05-24
Detector	RDI CMOS_8M
Wavelength(s)	1.00
Spacegroup name	P 21 21 2
Unit cell lengths	79.719, 159.109, 62.664
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.266 - 2.300
R-factor	0.1742
Rwork	0.172
R-free	0.22350
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 (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.660	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.128	0.459
Rmeas	0.146	0.525
Rpim	0.070	0.252
Number of reflections	66929	3487
<I/σ(I)>	9.2
Completeness [%]	99.4	99.9
Redundancy	4.2	4.2
CC(1/2)	0.992	0.848

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.