5VCG

Crystal structure of the cysteine depleted CYP3A4 bound to bromoergocryptine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	103
Detector technology	PIXEL
Collection date	2016-12-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	76.539, 100.459, 133.679
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.310 - 2.200
R-factor	0.23693
Rwork	0.235
R-free	0.27227
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.008
RMSD bond angle	1.338
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.310	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.199	1.811
Rpim	0.099	0.936
Number of reflections	25847	3783
<I/σ(I)>	2.9	0.5
Completeness [%]	97.8	99.2
Redundancy	4.4	4.5
CC(1/2)	0.976	0.472

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	298	PEG4000