5BUT

Crystal structure of inactive conformation of KtrAB K+ transporter

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	C 1 2 1
Unit cell lengths	307.060, 79.410, 205.650
Unit cell angles	90.00, 98.10, 90.00

Refinement procedure

Resolution	200.000 - 5.970
Rwork	0.325
R-free	0.33900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	KtrB from 4J7C and KtrA-deltaC from 2HMS
RMSD bond length	0.003
RMSD bond angle	0.808
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	CNS (DENR)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	200.000	58.345	6.300
High resolution limit [Å]	5.970	18.890	5.970
Rmerge		0.031	0.800
Rmeas	0.083
Rpim	0.044	0.020	0.519
Total number of observations	42979	1074	5953
Number of reflections	12628
<I/σ(I)>	10.2	29.6	1.6
Completeness [%]	98.2	79.2	96.3
Redundancy	3.4	3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	100 mM Tris-HCl, 16-22% PEG 400, 100-200 mM CaCl2