6MVR

Structure of a bacterial ALDH16

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	79.593, 159.388, 62.677
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.266 - 1.950
R-factor	0.1558
Rwork	0.154
R-free	0.19380
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 (homology model built with Swiss-Model using 5kf6 as the template)
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.680	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.068	0.281
Rmeas	0.073	0.316
Rpim	0.028	0.140
Number of reflections	107358	3249
<I/σ(I)>	21.1
Completeness [%]	97.1	80
Redundancy	6.5	4.7
CC(1/2)	0.998	0.941

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.