6MA6

Human CYP3A4 bound to an inhibitor metyrapone

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]	77
Detector technology	CCD
Collection date	2018-07-02
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	76.935, 101.457, 127.406
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.175 - 2.182
R-factor	0.1911
Rwork	0.185
R-free	0.26040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.010
RMSD bond angle	1.136
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]	79.650	2.280
High resolution limit [Å]	2.160	2.160
Rmerge	0.103	1.793
Rpim	0.055	0.988
Number of reflections	27381	3941
<I/σ(I)>	5.4	0.2
Completeness [%]	99.8	99.7
Redundancy	4.4	4
CC(1/2)	0.997	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	298	PEG 3350, sodium malonate