6UJR

P-glycoprotein mutant-F724A 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	90.397, 138.027, 193.888
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.810 - 4.100
R-factor	0.2735
Rwork	0.271
R-free	0.29460
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	4.490
High resolution limit [Å]	4.100	11.490	4.100
Rmerge	0.069	0.046	0.813
Rmeas	0.072	0.048	0.952
Rpim	0.020	0.014	0.475
Number of reflections	36639	980	28
<I/σ(I)>	4
Completeness [%]	85.2	99.8	3.2
Redundancy	12.9	11.7	2.7
CC(1/2)		0.999	0.710

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)