8HAP

Crystal structure of thermostable acetaldehyde dehydrogenase from hyperthermophilic archaeon Sulfolobus tokodaii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	164.075, 75.356, 105.305
Unit cell angles	90.00, 124.64, 90.00

Refinement procedure

Resolution	46.600 - 2.200
R-factor	0.1702
Rwork	0.168
R-free	0.21360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pqa
RMSD bond length	0.009
RMSD bond angle	1.560
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.635	46.553	2.320
High resolution limit [Å]	2.197	6.950	2.200
Rmerge		0.030	0.588
Rmeas	0.104	0.036	0.704
Rpim	0.056	0.020	0.383
Total number of observations	182293	5652	25041
Number of reflections	53563	1694	7698
<I/σ(I)>	9.9	28.8	2.3
Completeness [%]	99.0	95.8	97.7
Redundancy	3.4	3.3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	293	100 mM sodium phosphate dibasic/citric acid (pH 4.2), 200 mM sodium chloride, 10% (v/v) polyethylene glycol (PEG) 3000