6UNG

Human CYP3A4 bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	77
Detector technology	PIXEL
Collection date	2017-05-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	77.098, 101.440, 127.189
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.931 - 2.300
R-factor	0.2146
Rwork	0.211
R-free	0.27670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.007
RMSD bond angle	0.921
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]	79.310	79.310	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.055	0.025	1.666
Rmeas	0.061	0.028	1.862
Rpim	0.026	0.012	0.816
Total number of observations	121867	4008	16045
Number of reflections	22415	791	3236
<I/σ(I)>	9.9	28.1	0.9
Completeness [%]	99.5	99.5	99.3
Redundancy	5.4	5.1	5
CC(1/2)	0.999	0.999	0.375

Crystallization Conditions

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