1NPD

X-RAY STRUCTURE OF SHIKIMATE DEHYDROGENASE COMPLEXED WITH NAD+ FROM E.COLI (YDIB) NORTHEAST STRUCTURAL GENOMICS RESEARCH CONSORTIUM (NESG) TARGET ER24

Experimental procedure

Experimental method	MULTIPLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	90
Detector technology	CCD
Collection date	2002-11-22
Detector	BRANDEIS - B4
Wavelength(s)	0.979, 0.9787, 0.92
Spacegroup name	P 64
Unit cell lengths	157.185, 157.185, 39.782
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 * - 2.300
R-factor	0.217
Rwork	0.217
R-free	0.27400
Structure solution method	MAD
RMSD bond length	0.009
RMSD bond angle	22.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *	2.370
High resolution limit [Å]	2.300	2.300
Rmerge	0.096 *	0.373
Number of reflections	48734
<I/σ(I)>	31.2	5.31
Completeness [%]	99.8
Redundancy	10.9 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	21 *	200mM ammonium acetate, 100mM tri-sodium citrate dihydrate, 25% PEG 6000, pH 5.2, temperature 294K, VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG6000	25 (%)
2	1	reservoir	ammonium acetate	200 (mM)
3	1	reservoir	trisodium citrate dihydrate	100 (mM)	pH5.2
4	1	drop	Tris	10 (mM)
5	1	drop		100 (mM)
6	1	drop	dithiothreitol	5 (mM)	pH8.0
7	1	drop	protein	10 (mg/ml)