1NVD

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-03-20
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	64.030, 70.030, 197.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.510
R-factor	0.196
Rwork	0.196
R-free	0.28100 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nr5
RMSD bond length	0.006
RMSD bond angle	1.190 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.600
High resolution limit [Å]	2.510	2.510
Rmerge	0.039 *	0.079 *
Number of reflections	29338
<I/σ(I)>	29.79	13.3
Completeness [%]	97.8 *	99.5 *
Redundancy	2.93 *	2.99 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	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		pH7.0
4	1	reservoir	ethylene glycol	20 (%)