6UNE

Human CYP3A4 bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	77
Detector technology	PIXEL
Collection date	2017-05-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	77.089, 101.510, 126.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.555 - 2.550
R-factor	0.214
Rwork	0.211
R-free	0.26360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.004
RMSD bond angle	0.754
Data reduction software	MOSFLM
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]	79.110	79.110	2.690
High resolution limit [Å]	2.550	8.060	2.550
Rmerge	0.075	0.045	2.463
Rmeas	0.086	0.053	2.816
Rpim	0.042	0.027	1.337
Total number of observations	65649	2110	9431
Number of reflections	16198	569	2337
<I/σ(I)>	7.8	18.1	0.7
Completeness [%]	98.4	97.7	98.9
Redundancy	4.1	3.7	4
CC(1/2)	0.996	0.994	0.386

Crystallization Conditions

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