7VR5

Crystal structure of CmABCB1 W114Y/W161Y/W363Y/W364Y/M391W (4WY/M391W) mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	H 3 2
Unit cell lengths	179.570, 179.570, 158.230
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.970 - 3.000
R-factor	0.2157
Rwork	0.213
R-free	0.26370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6a6n
RMSD bond length	0.002
RMSD bond angle	0.499
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.160
High resolution limit [Å]	3.000	3.000
Rmerge	0.113	0.742
Rmeas	0.118	0.771
Number of reflections	19770	2819
<I/σ(I)>	13.42	1.99
Completeness [%]	99.9	100
Redundancy	13.5	13.9
CC(1/2)	0.997	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	15.2% PEG 2000 MME, 100 mM potassium nitrate, 100 mM magnesium nitrate, 0.07 mM clotrimazole