5VC0

Crystal structure of human CYP3A4 bound to ritonavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	107
Detector technology	PIXEL
Collection date	2017-03-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	I 2 2 2
Unit cell lengths	76.579, 100.069, 125.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.170 - 2.700
R-factor	0.21183
Rwork	0.208
R-free	0.28327
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k9w
RMSD bond length	0.007
RMSD bond angle	1.189
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.170	2.850
High resolution limit [Å]	2.700	2.700
Rmerge	0.096	1.798
Rpim	0.042	0.790
Number of reflections	13476	1938
<I/σ(I)>	9.1	1.2
Completeness [%]	99.5	99.6
Redundancy	6.1	6
CC(1/2)	0.996	0.340

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7.4	298	Hampton PegIon2 solution #15