4Q9L

P-glycoprotein cocrystallised with QZ-Phe

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	2013-07-24
Detector	RAYONIX MX-300
Wavelength(s)	0.97958
Spacegroup name	P 21 21 21
Unit cell lengths	86.340, 138.420, 184.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.897 - 3.800
R-factor	0.2603
Rwork	0.259
R-free	0.29310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.755
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]	86.340	86.340	4.010
High resolution limit [Å]	3.800	12.020	3.800
Rmerge		0.036	0.696
Rmeas	0.066
Rpim	0.031	0.020	0.366
Total number of observations	97970	2618	14181
Number of reflections	22385
<I/σ(I)>	10.9	30.6	2.2
Completeness [%]	99.4	84.1	100
Redundancy	4.4	3.9	4.4

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