1E1R

BOVINE MITOCHONDRIAL F1-ATPASE INHIBITED BY MG2+ADP AND ALUMINIUM FLUORIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-02-28
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	278.600, 106.700, 137.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.500
Rwork	0.218
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB CODE 1E1Q BOVINE MITOCHONDRIAL F1-ATPASE AT 100K
RMSD bond length	0.010
RMSD bond angle	0.023
Data reduction software	MOSFLM
Data scaling software	CCP4
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.610
High resolution limit [Å]	2.480	2.480
Rmerge	0.096	0.282
Total number of observations	320630 *
Number of reflections	136913
<I/σ(I)>	7.5	2.8
Completeness [%]	93.8	74.6
Redundancy	2.34	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microdialysis *	8.2 *		pH 8.00

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	deuterium oxide	99.9 (%)
10	1	1	AMP-PNP	0.5 (mM)
11	1	1	ADP	10 (mM)
12	1	2	deutrium oxide	99.9 (%)
13	1	2	Tris-HCl	50 (mM)
14	1	2	PEG6000	9 (%(w/v))
15	1	2	sodium chloride	200 (mM)	1 mM EDTA, 0.02%(w/v) sidium azide, 5mM 2-mercaptoethanol, 0.001% PMSF, 5mM dithiothreitol, 20mM magnesiumsulphate, 0.25mMAMP-PNP, 0.005mM ADP.
2	1	1	Tris-HCl	100 (mM)
3	1	1	PEG6000	14 (%(w/v))
4	1	1	sodium chloride	400 (mM)
5	1	1	EDTA	2 (mM)
6	1	1	sodium azide	0.04 (%(w/v))
7	1	1	PMSF	0.02 (%(w/v))
8	1	1	dithiothreitol	10 (mM)
9	1	1	magnesium chloride	8 (mM)