6FJX

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

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	105.290, 105.290, 314.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.040 - 2.250
R-factor	0.18905
Rwork	0.189
R-free	0.20951
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wj9
RMSD bond length	0.003
RMSD bond angle	0.836
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.080	2.330
High resolution limit [Å]	2.250	2.250
Rmeas	0.560
Rpim	0.099
Number of reflections	84880	8384
<I/σ(I)>	12.1	2.21
Completeness [%]	100.0	99.99
Redundancy	30.3	26.6
CC(1/2)	0.985

Crystallization Conditions

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