4Q9I

P-glycoprotein cocrystallised with QZ-Ala

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	85.642, 138.398, 183.712
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.856 - 3.781
R-factor	0.2649
Rwork	0.263
R-free	0.29530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.765
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]	91.856	91.856	4.010
High resolution limit [Å]	3.781	12.020	3.800
Rmerge		0.066	0.684
Rmeas	0.105
Rpim	0.034	0.024	0.258
Total number of observations	198281	5694	24718
Number of reflections	22299
<I/σ(I)>	11.9	28.5	2.8
Completeness [%]	99.6	88.4	99.9
Redundancy	8.9	8.1	7.7

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