6UNI

Human CYP3A4 bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	77
Detector technology	CCD
Collection date	2018-07-18
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.195
Spacegroup name	I 2 2 2
Unit cell lengths	76.036, 100.748, 125.229
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.249 - 2.602
R-factor	0.2166
Rwork	0.211
R-free	0.26530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.004
RMSD bond angle	0.649
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.250	39.250	2.720
High resolution limit [Å]	2.600	9.010	2.600
Rmerge	0.043	0.021	2.104
Rmeas	0.050	0.023	2.326
Rpim	0.025	0.010	0.974
Total number of observations	84808	2129	9773
Number of reflections	15084	398	1805
<I/σ(I)>	14.6	38.2	0.8
Completeness [%]	99.6	97.6	98.7
Redundancy	5.6	5.3	5.4
CC(1/2)	0.613	1.000	0.422

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		298	PEG 3350, sodium malonate