7DQD

Crystal structure of the AMP-PNP-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	2016-12-05
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.1
Spacegroup name	P 1 21 1
Unit cell lengths	117.570, 123.380, 230.280
Unit cell angles	90.00, 90.07, 90.00

Refinement procedure

Resolution	49.365 - 3.383
R-factor	0.2622
Rwork	0.261
R-free	0.28560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vr3
RMSD bond length	0.002
RMSD bond angle	0.558
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]	49.365	49.365	3.590
High resolution limit [Å]	3.380	9.960	3.380
Rmerge	0.185	0.049	0.679
Rmeas	0.213	0.056	0.776
Total number of observations	381727
Number of reflections	91942	3693	14638
<I/σ(I)>	7.84	24.81	2.04
Completeness [%]	99.7	98.6	98.8
Redundancy	4.152	4.053	4.28
CC(1/2)	0.982	0.997	0.623

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	296	27% PEG 3350, 100mM Tris pH 7.5, 100mM NaCl, 100mM NH4OAc