6UJW

P-glycoprotein mutant-Y306A 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	90.964, 138.836, 196.765
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.980 - 4.150
R-factor	0.2539
Rwork	0.251
R-free	0.28580
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]	4.146	11.280	4.170
Rmerge	0.062	0.036	1.226
Rmeas	0.065	0.039	1.300
Rpim	0.021	0.014	0.428
Number of reflections	36270	1052	911
<I/σ(I)>	4.3
Completeness [%]	100.0	100	99.9
Redundancy	9.6	8.6	9
CC(1/2)		0.998	0.669

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)