1NVB

Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and carbaphosphonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-05-01
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	131.550, 84.190, 73.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.700
Rwork	0.216
R-free	0.27900 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nr5
RMSD bond length	0.007 *
RMSD bond angle	1.260 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.181	0.395
Number of reflections	22060
<I/σ(I)>	4.18	2.24
Completeness [%]	95.3	92.2 *
Redundancy	4.06	2.85

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	8	277	AMMONIUM SULPHATE, COBALT CHLORIDE, HEPES, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K