6HRC

Outward-facing PglK with ATPgammaS bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	293
Detector technology	PIXEL
Collection date	2016-09-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	125.680, 145.980, 206.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.995 - 3.300
R-factor	0.2349
Rwork	0.232
R-free	0.28380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c78
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.995	24.952	3.380
High resolution limit [Å]	3.300	14.330	3.300
Rmerge		0.032	1.977
Rmeas	0.181	0.033	2.057
Number of reflections	52311	708	1110
<I/σ(I)>	1.34	57.81	1.6
Completeness [%]	90.8	87.3	24.7
Redundancy	13.8	12.294	13.151
CC(1/2)		0.999	0.459

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	298	Na3Citrate: NaCl:MgCl2:ATPgammaS:PEG400