4D75

Cytochrome P450 3A4 bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	113
Collection date	2014-09-20
Spacegroup name	I 2 2 2
Unit cell lengths	77.090, 99.750, 131.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.461 - 2.250
R-factor	0.2028
Rwork	0.200
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d6z
RMSD bond length	0.012
RMSD bond angle	1.661
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.500	2.320
High resolution limit [Å]	2.250	2.250
Rmerge	0.070	1.120
Number of reflections	24435
<I/σ(I)>	9.9	1.3
Completeness [%]	99.9	100
Redundancy	5.7	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7		VAPOR DIFFUSION SITTING DROP AGAINST 80% OF THE E3 SOLUTION FROM MORPHEUS CRYSTALLIZATION KIT (MOLECULAR DIMENSIONS), PH 7