1NVE

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-03-01
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	83.640, 70.350, 144.320
Unit cell angles	90.00, 90.78, 90.00

Refinement procedure

Resolution	40.000 * - 2.580
R-factor	0.208
Rwork	0.208
R-free	0.27300 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nrx
RMSD bond length	0.006
RMSD bond angle	1.210 *
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]	40.000 *	2.670
High resolution limit [Å]	2.580	2.580
Rmerge	0.070 *	0.412 *
Number of reflections	52135
<I/σ(I)>	16.25	2.17
Completeness [%]	97.1 *	68.6 *
Redundancy	3.60 *	1.89 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	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	18 (%)
3	1	reservoir	HEPES		pH8.0
4	1	reservoir	DMSO	30 (%)
5	1	reservoir	sodium potassium tartrate	0.2 (M)