6OO9

Human CYP3A4 bound to a drug mibefradil

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	77
Detector technology	CCD
Collection date	2012-12-08
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	77.810, 102.750, 127.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.076 - 2.250
R-factor	0.2021
Rwork	0.199
R-free	0.26070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.009
RMSD bond angle	1.129
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]	79.980	2.370
High resolution limit [Å]	2.250	2.250
Rmerge	0.082	1.481
Rpim	0.038	0.691
Number of reflections	22832	17066
<I/σ(I)>	8.7	0.9
Completeness [%]	93.4	93.7
Redundancy	5.3	5.1
CC(1/2)	0.998	0.458

Crystallization Conditions

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