1DQS

CRYSTAL STRUCTURE OF DEHYDROQUINATE SYNTHASE (DHQS) COMPLEXED WITH CARBAPHOSPHONATE, NAD+ AND ZN2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX7.2
Synchrotron site	SRS
Beamline	PX7.2
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1996-02
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	67.677, 80.810, 143.513
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.800
R-factor	0.173 *
Rwork	0.173
R-free	0.22400
Structure solution method	SIRAS
RMSD bond length	0.012
RMSD bond angle	0.029
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.068	0.341
Total number of observations	297189 *
Number of reflections	79632
<I/σ(I)>	15.1	3.3
Completeness [%]	91.2	84.8
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	6.8		pH 6.8