6DWN

Structure of Human Cytochrome P450 1A1 with Erlotinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	64.855, 195.078, 238.013
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.980 - 3.000
R-factor	0.2417
Rwork	0.241
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i8v
RMSD bond length	0.004
RMSD bond angle	0.589
Data reduction software	XDS
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.020	3.070
High resolution limit [Å]	2.990	2.990
Rpim	0.053	0.755
Number of reflections	61715	4346
<I/σ(I)>	9.6	1.3
Completeness [%]	99.6	96.1
Redundancy	6.6	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.2 M potassium phosphate dibasic, 20% PEG3350, 10% glycerol, 0.5% n-dodecyl-N,N-dimethylamine-N-oxide