4YXW

Bovine heart mitochondrial F1-ATPase inhibited by AMP-PNP and ADP in the presence of thiophosphate.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-08-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	105.353, 123.052, 261.276
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.500 - 3.100
R-factor	0.2287
Rwork	0.226
R-free	0.27340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ck3
RMSD bond length	0.007
RMSD bond angle	1.038
Data reduction software	MOSFLM (7.1.0)
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.52)
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	76.520	76.520	3.180
High resolution limit [Å]	3.100	13.860	3.100
Rmerge	0.171	0.096	0.649
Rpim	0.123	0.078	0.459
Total number of observations	154361	1913	11647
Number of reflections	59186
<I/σ(I)>	6.4	21.5	2.2
Completeness [%]	95.4	92.3	96.1
Redundancy	2.6	2.7	2.7
CC(1/2)	0.884	0.596	0.547

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	8.2	295	PEG 6000, sodium chloride, magnesium chloride, Tris-HCl, AMP-PNP, ADP, sodium monothiophosphate