7DQE

Crystal structure of the ADP-bound mutant A(S23C)3B(N64C)3 complex from enterococcus hirae V-ATPase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-31
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	120.030, 121.090, 231.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.631 - 2.694
R-factor	0.2269
Rwork	0.226
R-free	0.25290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5knc
RMSD bond length	0.002
RMSD bond angle	0.601
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.631	47.631	2.860
High resolution limit [Å]	2.690	7.990	2.690
Rmerge	0.155	0.038	0.640
Rmeas	0.183	0.045	0.755
Total number of observations	312121
Number of reflections	92593	3667	14644
<I/σ(I)>	8.71	28.23	2.09
Completeness [%]	98.7	94.8	98.1
Redundancy	3.371	3.294	3.406
CC(1/2)	0.985	0.998	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	296	23% PEG 3350, 100mM Tris pH 7.5, 100mM NaCl