4Q9J

P-glycoprotein cocrystallised with QZ-Val

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-06
Detector	RAYONIX MX-300
Wavelength(s)	0.97942
Spacegroup name	P 21 21 21
Unit cell lengths	88.740, 138.660, 189.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.368 - 3.600
R-factor	0.2621
Rwork	0.261
R-free	0.28240
RMSD bond length	0.004
RMSD bond angle	0.801
Data scaling software	SCALA (3.3.20)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	88.740	88.740	3.790
High resolution limit [Å]	3.600	11.380	3.600
Rmerge		0.047	0.649
Rmeas	0.089
Rpim	0.041	0.026	0.349
Total number of observations	120622	2993	17016
Number of reflections	26969
<I/σ(I)>	8.4	21.1	2
Completeness [%]	97.4	80.8	98.5
Redundancy	4.5	3.9	4.3

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