1NRX

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	2000-02-01
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	72.400, 83.500, 149.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 * - 2.900
R-factor	0.2
Rwork	0.200
R-free	0.29900 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dqs
RMSD bond length	0.006 *
RMSD bond angle	1.170 *
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	3.000
High resolution limit [Å]	2.900	2.900
Rmerge	0.108	0.354
Number of reflections	19328
<I/σ(I)>	5.99	1.55
Completeness [%]	93.6	90.1
Redundancy	2.85	2.19

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	PEG6000	7 (%)
3	1	reservoir	HEPES		pH8.0
4	1	reservoir	DMSO	30 (%)