6MA7

Human CYP3A4 bound to an inhibitor fluconazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	77
Detector technology	PIXEL
Collection date	2018-04-13
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	76.378, 101.310, 127.319
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.496 - 2.090
R-factor	0.1965
Rwork	0.194
R-free	0.25130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.009
RMSD bond angle	1.003
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]	79.280	2.200
High resolution limit [Å]	2.090	2.090
Rmerge	0.089	1.553
Rpim	0.037	0.644
Number of reflections	29479	4228
<I/σ(I)>	8.7	1.2
Completeness [%]	99.7	99.5
Redundancy	6.4	6.4
CC(1/2)	0.997	0.412

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	298	PEG3350, sodium malonate