1NPP

CRYSTAL STRUCTURE OF AQUIFEX AEOLICUS NUSG IN P2(1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9B
Synchrotron site	NSLS
Beamline	X9B
Temperature [K]	100
Detector technology	CCD
Collection date	2000-11-09
Detector	ADSC QUANTUM 4
Wavelength(s)	1.00188
Spacegroup name	P 1 21 1
Unit cell lengths	87.070, 55.860, 112.610
Unit cell angles	90.00, 90.39, 90.00

Refinement procedure

Resolution	20.000 * - 2.000
R-factor	0.259
Rwork	0.219
R-free	0.27800 *
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	25.200 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *	1.960
High resolution limit [Å]	2.000 *	2.000 *
Rmerge	0.067 *	0.538 *
Number of reflections	79549
<I/σ(I)>		1.8
Completeness [%]	98.8 *	92.2 *
Redundancy	3.11 *	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8 *	291	Andrykovitch, M., (2002) Acta Crystallogr., D58, 2157. *
1	Vapor diffusion, hanging drop *	8 *	291	Andrykovitch, M., (2002) Acta Crystallogr., D58, 2157. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	30 (mg/ml)
2	1	drop	Tris-HCl	20 (mM)	pH8.0
3	1	drop		200 (mM)
4	1	drop	EDTA	2 (mM)
5	1	drop	dithiothreitol	10 (mM)
6	1	reservoir	sodium HEPES	0.085 (M)	pH7.5
7	1	reservoir	glycerol	15 (%)
8	1	reservoir	2-propanol	11 (%)
9	1	reservoir	PEG4000	20 (%)