6HSR

The crystal structure of type II Dehydroquinase from Psychromonas ingrahamii 37, 40% ethanol as cryoprotectant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.915870
Spacegroup name	P 21 3
Unit cell lengths	138.828, 138.828, 138.828
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.510 - 2.000
R-factor	0.1742
Rwork	0.173
R-free	0.19430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hsq
RMSD bond length	0.024
RMSD bond angle	2.528
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	AMoRE (7.0.056)
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.510	69.414	2.057
High resolution limit [Å]	2.000	5.626	2.000
Rmerge	0.053	0.041	2.033
Rmeas	0.057	0.043	2.143
Rpim	0.017	0.013	0.676
Number of reflections	56976	2852	2864
<I/σ(I)>	19.7	46.3	1.3
Completeness [%]	94.6	99.7	60.1
Redundancy	10	9.4	10.2
CC(1/2)	0.999	0.999	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	10% ME2K PEG, 0.1M Lithium sulphate, 0.1M HEPES pH 7.5. Cryoprotected with 40% ethanol vapour diffused into the crystallisation well.