8TGY

Crystal structure of Gdx-Clo from Small Multidrug Resistance family of transporters in complex with guanylurea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	80
Detector technology	CCD
Collection date	2022-09-28
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9
Spacegroup name	P 1
Unit cell lengths	49.914, 74.371, 107.212
Unit cell angles	86.77, 90.01, 70.26

Refinement procedure

Resolution	35.660 - 2.180
R-factor	0.2815
Rwork	0.280
R-free	0.30860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.590
Data reduction software	DIALS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	107.000	2.550
High resolution limit [Å]	2.180	2.180
Rmerge	0.099	0.600
Rmeas	0.122	0.698
Rpim	0.069	0.356
Number of reflections	29224	1577
<I/σ(I)>	18.1	2.8
Completeness [%]	81.1	69.8
Redundancy	3.3
CC(1/2)	0.993	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.1 M HEPES pH 7.0, 0.1 M calcium acetate, 31% PEG600