6OOB

Human CYP3A4 bound to a suicide substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	77
Detector technology	CCD
Collection date	2013-01-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.127
Spacegroup name	I 2 2 2
Unit cell lengths	77.906, 102.383, 127.464
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.732 - 2.202
R-factor	0.2105
Rwork	0.207
R-free	0.27540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.009
RMSD bond angle	1.123
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]	79.820	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.102	0.882
Rpim	0.047	0.628
Number of reflections	26105	2200
<I/σ(I)>	6.8	1
Completeness [%]	99.7	97.6
Redundancy	7.5	5.2
CC(1/2)	0.998	0.482

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	PEG 3350