7UF9

CYP3A4 bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-19
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	76.730, 101.420, 128.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.258 - 2.450
R-factor	0.2268
Rwork	0.225
R-free	0.25510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.004
RMSD bond angle	0.634
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.530	2.580
High resolution limit [Å]	2.450	2.450
Rmerge	0.047	1.630
Rpim	0.024	0.842
Number of reflections	18319	2694
<I/σ(I)>	12.5	1.1
Completeness [%]	98.1
Redundancy	4.5
CC(1/2)	0.999	0.416

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		298	PEG 3350, taximate pH 6.0