6UNK

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	2017-06-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	78.269, 102.270, 128.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.620 - 2.750
R-factor	0.2245
Rwork	0.221
R-free	0.28440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.006
RMSD bond angle	0.802
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]	80.060	80.060	2.900
High resolution limit [Å]	2.750	8.700	2.750
Rmerge	0.063	0.051	1.674
Rmeas	0.076	0.062	1.997
Rpim	0.040	0.034	1.064
Total number of observations	41156	1330	6082
Number of reflections	12761	420	1884
<I/σ(I)>	6.6	18.3	0.2
Completeness [%]	93.3	86.7	96.3
Redundancy	3.2	3.2	3.2
CC(1/2)	0.995	0.991	0.597

Crystallization Conditions

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