1NR5

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	1999-10-01
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	133.990, 86.560, 74.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 * - 2.100
R-factor	0.185
Rwork	0.185
R-free	0.23000 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dqs
RMSD bond length	0.009
RMSD bond angle	1.380 *
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	2.230
High resolution limit [Å]	2.100	2.100
Rmerge	0.101	0.412
Number of reflections	48900
<I/σ(I)>	12.96	2.1
Completeness [%]	96.9 *	96.2 *
Redundancy	2.91	2.61

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	ammonium sulfate	50 (%)
3	1	reservoir	HEPES		pH8.0
4	1	reservoir		1 (mM)