6IQD

Crystal structure of Alcohol dehydrogenase from Geobacillus stearothermophilus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-28
Detector	MAR CCD 165 mm
Wavelength(s)	0.9798
Spacegroup name	P 21 21 21
Unit cell lengths	71.442, 149.186, 269.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.800 - 2.840
R-factor	0.2354
Rwork	0.232
R-free	0.29120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rjw
RMSD bond length	0.003
RMSD bond angle	0.673
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.800	2.940
High resolution limit [Å]	2.840	2.840
Rmerge	0.124	0.528
Number of reflections	67992	6314
<I/σ(I)>	11.53	2.82
Completeness [%]	97.7	93.18
Redundancy	4.1	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		300	0.2M Ammonium sulfate, 0.1M BIS-TRIS pH 6.5, 25% w/v Polyethylene glycol 3350