7DQC

Crystal structure of nucleotide-free 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-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-21
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	122.080, 121.830, 129.110
Unit cell angles	90.00, 90.22, 90.00

Refinement procedure

Resolution	44.304 - 2.706
R-factor	0.2358
Rwork	0.234
R-free	0.26610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vr2
RMSD bond length	0.002
RMSD bond angle	0.576
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]	44.304	44.304	2.870
High resolution limit [Å]	2.706	8.000	2.710
Rmerge	0.077	0.020	0.666
Rmeas	0.089	0.023	0.765
Number of reflections	102939	4064	16482
<I/σ(I)>	15.06	54.02	2.03
Completeness [%]	99.8	99	99.3
Redundancy	4.02	3.875	4.07
CC(1/2)	0.998	0.999	0.692

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	296	25% PEG 3350, 100mM MES-Tris pH 8.5, 100mM NaCl