9GK1

SSX structure of human cytochrome P450 3A4 at room temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	293
Detector technology	PIXEL
Collection date	2022-12-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976
Spacegroup name	I 2 2 2
Unit cell lengths	79.950, 103.740, 128.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.750 - 2.950
R-factor	0.24643
Rwork	0.244
R-free	0.29508
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	1.208
Data reduction software	CrystFEL (0.10.1-6)
Data scaling software	CrystFEL (0.10.1-6)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.750	3.000
High resolution limit [Å]	2.950	2.950
Number of reflections	11603	547
<I/σ(I)>	14.758752	1
Completeness [%]	100.0	100
Redundancy	416.91	282.9
CC(1/2)	0.995	0.545

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	293.15	Final droplet contained 6%v/v PEG3350, 50 mM sodium malonate, 15 mg/mL CYP3A4, 25 mM KPi pH 7.3, 100 mM KCl, 1 mM DTT, 0.5 mM EDTA, 10%v/v glycerol, 1%v/v DMSO and 100 uM beta-napthoflavone. The droplet was equillibrated against a reservoir of 100 mM sodium malonate and 12%v/v PEG3350. The crystalisation droplet swelled due to high glycerol concentration.