6HSB

The crystal structure of type II Dehydroquinase from Acidithiobacillus caldus SM-1

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)	0.976270
Spacegroup name	F 41 3 2
Unit cell lengths	188.458, 188.458, 188.458
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.720 - 1.950
R-factor	0.1644
Rwork	0.163
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lwz
RMSD bond length	0.013
RMSD bond angle	1.691
Data reduction software	XDS
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	94.230	94.230	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.066	0.020	2.098
Rmeas	0.068	0.021	2.164
Rpim	0.016	0.006	0.526
Number of reflections	19607	313	1560
<I/σ(I)>	22
Completeness [%]	91.1	99.8	100
Redundancy	16.8	13.3	16.8
CC(1/2)	1.000	1.000	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	15% PEG 8000, 0.1M HEPES pH 7.5