1NVA

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-07-01
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	41.010, 68.910, 137.710
Unit cell angles	90.00, 94.71, 90.00

Refinement procedure

Resolution	35.000 * - 2.800 *
Rwork	0.198
R-free	0.25400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nrx
RMSD bond length	0.007 *
RMSD bond angle	1.260 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000 *	2.710
High resolution limit [Å]	2.800 *	2.800 *
Rmerge	0.067 *	0.377 *
Number of reflections	22806
<I/σ(I)>	14.06	1.05
Completeness [%]	99.6 *	95.9 *
Redundancy	4.81 *	3.38 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8 *	277	Nichols, C.E., (2001) Acta Crystallogr., Sect.D, 57, 306. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15-25 (mg/ml)
2	1	reservoir	PEG3350	17 (%)
3	1	reservoir	HEPES		pH6.8
4	1	reservoir	ammonium tartrate	0.2 (M)