6FKV

Structure and function of aldehyde dehydrogenase from Thermus thermophilus: An enzyme with an evolutionarily-distinct C-terminal arm (Recombinant protein with shortened C-terminal, ADH508)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	105.190, 105.190, 314.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.040 - 2.900
R-factor	0.19192
Rwork	0.190
R-free	0.22864
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wj9
RMSD bond length	0.009
RMSD bond angle	1.520
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]	99.720	2.316
High resolution limit [Å]	2.230	2.230
Rmeas	0.360
Rpim	0.130
Number of reflections	39303	3904
<I/σ(I)>	4.41
Completeness [%]	86.8
Redundancy	6.4
CC(1/2)	0.980

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