8DYC

Human CYP3A4 bound to a substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	103
Detector technology	PIXEL
Collection date	2013-12-02
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.9789
Spacegroup name	I 2 2 2
Unit cell lengths	78.069, 101.239, 130.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.822 - 2.400
R-factor	0.187
Rwork	0.184
R-free	0.24580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tqn
RMSD bond length	0.009
RMSD bond angle	1.053
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.910	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.082	1.719
Rpim	0.042	0.878
Number of reflections	20233	2963
<I/σ(I)>	7.6	1.1
Completeness [%]	98.8	99.7
Redundancy	4.5	4.7
CC(1/2)	0.998	0.362

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.1 M DL-malic acid pH 7.0, 12% polyethylene 3350 glycol