1NUA

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-07-14
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	40.590, 68.320, 135.030
Unit cell angles	90.00, 84.69, 90.00

Refinement procedure

Resolution	35.000 * - 2.850
R-factor	0.182
Rwork	0.182
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nrx
RMSD bond length	0.006 *
RMSD bond angle	1.180 *
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]	35.000 *	2.950
High resolution limit [Å]	2.850	2.850
Rmerge	0.076 *	0.260 *
Number of reflections	17351
<I/σ(I)>	12.38	3.06
Completeness [%]	99.4 *	98.3 *
Redundancy	3.39 *	3.08 *

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	5 (%)
3	1	reservoir	HEPES		pH8.0
4	1	reservoir	MPD	5 (%)