6UJS

P-glycoprotein mutant-F728A and C952A-with BDE100

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91963
Spacegroup name	P 21 21 21
Unit cell lengths	91.504, 138.254, 196.134
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.870 - 4.170
R-factor	0.254
Rwork	0.250
R-free	0.28950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xwk without BDE100
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.14-3260-000)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	4.240
High resolution limit [Å]	4.170	11.280	4.170
Rmerge	0.058	0.033	0.956
Rmeas	0.062	0.036	1.021
Rpim	0.022	0.013	0.356
Number of reflections	35824	1078	936
<I/σ(I)>	4
Completeness [%]	100.0	100	100
Redundancy	8.1	7.3	8.1
CC(1/2)		0.999	0.738

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	Hepes, lithium sulfate, EDTA, polyethylene glycol (PEG) 600 (pH 7.9 to 8.4)