7UAY

Crystal structure of human CYP3A4 with the caged inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-27
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	76.940, 99.530, 135.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.765 - 2.780
R-factor	0.2588
Rwork	0.258
R-free	0.28030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ksa
RMSD bond length	0.004
RMSD bond angle	1.488
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.250	2.930
High resolution limit [Å]	2.780	2.780
Rmerge	0.101	1.988
Rpim	0.038	0.744
Number of reflections	13434	1915
<I/σ(I)>	9.6
Completeness [%]	99.8	99.9
Redundancy	7.9	8.2
CC(1/2)	0.998	0.378

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	PEG 3350, sodium malonate pH 7.0