1NVF

Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+, ADP 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	206.500, 136.400, 40.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 * - 2.800
R-factor	0.184
Rwork	0.184
R-free	0.26900 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nr5
RMSD bond length	0.006 *
RMSD bond angle	1.230 *
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000 *	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.080 *	0.250 *
Number of reflections	27530
<I/σ(I)>	16.28	4.17
Completeness [%]	94.5 *	81.4 *
Redundancy	3.46 *	2.67 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5 *	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	9 (%)
3	1	reservoir	HEPES		pH7.5
4	1	reservoir	ethylene glycol	20 (%)
5	1	reservoir	DMSO	10 (%)
6	1	reservoir	MEGA7	5 (mM)