6EXS

Crystal structure of a POT family transporter in complex with thioalcohol conjugated peptide.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-28
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.872899
Spacegroup name	P 1 21 1
Unit cell lengths	60.040, 55.576, 100.866
Unit cell angles	90.00, 104.75, 90.00

Refinement procedure

Resolution	48.290 - 2.500
R-factor	0.212
Rwork	0.211
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d2b
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.290	48.290	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.194	0.038	2.058
Rmeas	0.211	0.041	2.230
Rpim	0.080	0.016	0.851
Number of reflections	25401	522	2623
<I/σ(I)>	8
Completeness [%]	99.9	99.5	99.8
Redundancy	6.7	6.6	6.6
CC(1/2)	0.997	0.999	0.412

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5	293	26-27% (v/v) PEG 200, 220 mM (NH4)2HPO4, and 110 mM sodium citrate (pH 5.0). Ligand: 5mM CG-3M3SH