5VCE

Crystal structure of the cysteine depleted CYP3A4 bound to ritonavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	103
Detector technology	CCD
Collection date	2015-10-24
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	77.370, 100.710, 129.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.430 - 2.200
R-factor	0.24191
Rwork	0.240
R-free	0.27522
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.009
RMSD bond angle	1.381
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]	79.430	2.320
High resolution limit [Å]	2.200	2.200
Number of reflections	25852
<I/σ(I)>	9.4	1.1
Completeness [%]	99.4	99.7
Redundancy	4.3
CC(1/2)	0.996	0.549

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7.5	298	PEG4000