5VCD

Crystal structure of the cysteine depleted CYP3A4 bound to glycerol

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	76.460, 99.660, 132.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.663 - 1.950
R-factor	0.1956
Rwork	0.193
R-free	0.24520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.008
RMSD bond angle	1.149
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]	79.730	2.060
High resolution limit [Å]	1.950	1.950
Rmerge	0.074
Rpim	0.036
Number of reflections	37249
<I/σ(I)>	11.8	1.5
Completeness [%]	99.8	100
Redundancy	5.5	5.5
CC(1/2)	0.996	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7.5	298	PEG4000