6UJN

P-glycoprotein mutant-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	2019-03-31
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.91959
Spacegroup name	P 21 21 21
Unit cell lengths	87.570, 137.543, 184.507
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.950 - 3.980
R-factor	0.2448
Rwork	0.243
R-free	0.26390
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	4.050
High resolution limit [Å]	3.980	10.770	3.980
Rmerge	0.075	0.041	1.252
Rmeas	0.078	0.043	1.307
Rpim	0.022	0.013	0.368
Number of reflections	36876	1098	944
<I/σ(I)>	3.8
Completeness [%]	100.0	100	99.9
Redundancy	12.9	11.5	12.3
CC(1/2)		0.999	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	Hepes, lithium sulfate, EDTA, and 26-28.5% (w/v) polyethylene glycol (PEG) 600 (pH 7.9 to 8.4)