9COV

Crystal structure of CYP3A4 bound to an inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	103
Detector technology	PIXEL
Collection date	2018-01-13
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	75.399, 99.770, 122.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.880 - 2.600
R-factor	0.256
Rwork	0.250
R-free	0.27420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.639
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]	77.390	2.720
High resolution limit [Å]	2.580	2.580
Rmerge	0.038	1.940
Rpim	0.022	1.078
Number of reflections	14553	2103
<I/σ(I)>	11	1
Completeness [%]	98.0	99.2
Redundancy	3.9
CC(1/2)	0.999	0.331

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	PEG 3350, succinic acid