3P20

Crystal structure of vanadate bound subunit A of the A1AO ATP synthase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL12B2
Synchrotron site	SPring-8
Beamline	BL12B2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-08
Detector	ADSC QUANTUM 4r
Wavelength(s)	1.00
Spacegroup name	P 43 21 2
Unit cell lengths	127.550, 127.550, 104.064
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.250 - 2.850
R-factor	0.2116
Rwork	0.210
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vdz
RMSD bond length	0.015
RMSD bond angle	1.789
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.960
High resolution limit [Å]	2.850	6.150	2.860
Rmerge	0.087	0.043	0.458
Number of reflections	20534
<I/σ(I)>	7.3
Completeness [%]	100.0	100	100
Redundancy	8.8	8.5	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	291	50% (v/v) MPD, 2mM sodium orthovanadate, 2mM Magnesium chloride and 0.1M acetate (pH 4.5), vapor diffusion, hanging drop, temperature 291K