6HSA

The crystal structure of type II Dehydroquinase from Butyrivibrio crossotus DSM 2876

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.826560
Spacegroup name	H 3
Unit cell lengths	79.476, 79.476, 72.033
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.930 - 0.920
R-factor	0.1022
Rwork	0.101
R-free	0.11980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hs9
RMSD bond length	0.015
RMSD bond angle	2.040
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.930	31.911	0.939
High resolution limit [Å]	0.920	2.504	0.923
Rmerge	0.046	0.038	0.331
Rmeas		0.045	0.426
Rpim	0.030	0.024	0.265
Number of reflections	112975	5387	5054
<I/σ(I)>	14.1	29.6	2.6
Completeness [%]	96.7	92.1	85.9
Redundancy	3.2	3.2	2.2
CC(1/2)	0.997	0.996	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	20% PEG 4000, 0.2M Ammonium sulfate, 0.1M sodium citrate pH 5.6