3TIV

Crystal structure of subunit B mutant N157A 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	2009-11-16
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	73.715, 95.770, 130.158
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.460 - 1.750
R-factor	0.16824
Rwork	0.167
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c61
RMSD bond length	0.009
RMSD bond angle	1.193
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.500	30.000	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.079	0.031	0.438
Number of reflections	93071
<I/σ(I)>	14.3	28.46	1.9
Completeness [%]	99.6	99.2	96.9
Redundancy	5.6	5.6	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	30% glycerol, PEG 400, 0.1M Sodium Chloride, 0.1M Sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K