5VCC

Crystal structure of human CYP3A4 bound to glycerol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	103
Detector technology	CCD
Collection date	2016-07-29
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.127
Spacegroup name	I 2 2 2
Unit cell lengths	76.300, 98.910, 133.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.622 - 1.700
R-factor	0.1682
Rwork	0.166
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tqn
RMSD bond length	0.007
RMSD bond angle	1.114
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.820	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.051	0.951
Rpim	0.026	0.481
Number of reflections	55451
<I/σ(I)>	12.2	1.6
Completeness [%]	99.3	100
Redundancy	4.8	4.7
CC(1/2)	0.998	0.514

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		298	PEG4000