9PLK

Interaction of human CYP3A4 with the drug darifenacin

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	103
Detector technology	PIXEL
Collection date	2019-12-02
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	75.770, 101.122, 123.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.820 - 2.250
R-factor	0.2298
Rwork	0.228
R-free	0.27160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.648
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.340	2.370
High resolution limit [Å]	2.250	2.250
Rmerge	0.063	1.665
Rpim	0.070	0.822
Number of reflections	22740	3288
<I/σ(I)>	10.1	1.3
Completeness [%]	99.2	99.6
Redundancy	4.8	5
CC(1/2)	0.999	0.372

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	PEG 3350, succinate