4XWK

P-glycoprotein co-crystallized with BDE-100

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	2014-10-10
Detector	RAYONIX MX-300
Wavelength(s)	0.91929
Spacegroup name	P 21 21 21
Unit cell lengths	89.000, 138.160, 185.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.570 - 3.500
R-factor	0.2636
Rwork	0.263
R-free	0.28240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q9h
RMSD bond length	0.006
RMSD bond angle	0.988
Data reduction software	MOSFLM (7.1.0)
Data scaling software	Aimless (0.3.5)
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	92.570	92.570	3.710
High resolution limit [Å]	3.500	10.500	3.500
Rmerge	0.084	0.046	0.828
Rpim	0.040	0.023	0.380
Total number of observations	156577	5590	25243
Number of reflections	29261
<I/σ(I)>	10.2	25.2	2.2
Completeness [%]	99.3	94.6	99.9
Redundancy	5.4	4.9	5.4
CC(1/2)	0.998	0.997	0.754

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	277	PEG 600, Li2O4S, HEPES, EDTA