5A1R

Crystal structure of cytochrome P450 3A4 bound to progesterone

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]	108
Collection date	2015-01-25
Spacegroup name	I 2 2 2
Unit cell lengths	77.750, 102.140, 129.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.642 - 2.450
R-factor	0.1952
Rwork	0.192
R-free	0.26170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tqn
RMSD bond length	0.010
RMSD bond angle	1.442
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.170	2.550
High resolution limit [Å]	2.450	2.450
Rmerge	0.070	1.320
Number of reflections	18854
<I/σ(I)>	10.9	0.9
Completeness [%]	97.9	97.6
Redundancy	5.2	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5		12% PEG 3350, 4% TACSIMATE PH 5.0