6FKU

Structure and function of aldehyde dehydrogenase from Thermus thermophilus: An enzyme with an evolutionarily-distinct C-terminal arm (Recombinant protein with shortened C-terminal, in complex with NADP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9686
Spacegroup name	P 41 21 2
Unit cell lengths	105.230, 105.230, 315.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.110 - 2.400
R-factor	0.18411
Rwork	0.183
R-free	0.20882
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wj9
RMSD bond length	0.006
RMSD bond angle	1.185
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.930	2.123
High resolution limit [Å]	2.050	2.050
Rmeas	0.571
Number of reflections	70248
<I/σ(I)>	6.06	0.34
Completeness [%]	97.3	75.6
Redundancy	26.8
CC(1/2)	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	50 mM MOPS pH 7.5, 1.2 M ammonium sulfate, 1 mM NADP disodium salt