4Q9K

P-glycoprotein cocrystallised with QZ-Leu

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	91.240, 138.600, 195.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.550 - 3.800
R-factor	0.293
Rwork	0.292
R-free	0.32100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.758
Data scaling software	SCALA (3.3.21)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	113.055	113.055	4.010
High resolution limit [Å]	3.800	12.020	3.800
Rmerge		0.037	0.730
Rmeas	0.063
Rpim	0.035	0.027	0.464
Total number of observations	73344	2265	10992
Number of reflections	23166
<I/σ(I)>	9.8	27.7	1.7
Completeness [%]	92.4	84.9	95.8
Redundancy	3.2	3	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	277.15	PEG 600, Li2O4S, HEPES, EDTA, pH 7, vapor diffusion, temperature 277.15K