1GAJ

CRYSTAL STRUCTURE OF A NUCLEOTIDE-FREE ATP-BINDING CASSETTE FROM AN ABC TRANSPORTER

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	130
Detector technology	CCD
Collection date	2000-06-10
Detector	ADSC QUANTUM 4
Wavelength(s)	1.06884
Spacegroup name	P 4 3 2
Unit cell lengths	137.520, 137.520, 137.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 - 2.500
R-factor	0.205
Rwork	0.205
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011 *
RMSD bond angle	1.660 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.610
High resolution limit [Å]	2.500	2.500
Rmerge	0.090	0.430
Number of reflections	13129
<I/σ(I)>	44.16
Completeness [%]	82.3	69
Redundancy	39.9	19

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	21 *	HEPES-Cl, (NH4)2SO4, PEG 400, T-butanol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15 (mg/ml)
2	1	drop	dithiothreitol	2 (mM)
3	1	reservoir	ammonium sulfate	1.2 (M)
4	1	reservoir	t-butanol	4 (%(v/v))
5	1	reservoir	PEG400	1.8 (%(v/v))
6	1	reservoir	HEPES-Cl	90 (mM)