3UD0

ATP synthase C10 ring in proton-unlocked conformation at PH 5.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 42 2 2
Unit cell lengths	54.159, 54.159, 245.392
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.20093
Rwork	0.200
R-free	0.22145
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3u2f
RMSD bond length	0.008
RMSD bond angle	1.035
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.6.0117)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.080	0.217
Number of reflections	24512
<I/σ(I)>	15.8	3.3
Completeness [%]	95.0	92.9
Redundancy	4.3	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	294	68% MPD, 8% PROPOLYENE GLYCOL, 0.3M NACL, 0.1M MALONATE PH 7.0, 2MM MGSO4, 50 MM MES PH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K. SOAKING: 68% MPD, 8% PROPYLENE GLYCOL, 0.4M NACL, 2MM MGCL2, 50MM MES PH 5.5, FOR 12 HOURS AT 294K.