6UDM

Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) ICT-2726

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	2018-04-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 31 2 1
Unit cell lengths	241.281, 241.281, 125.298
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.640 - 3.075
R-factor	0.2094
Rwork	0.209
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i8v
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.640	39.640	3.140
High resolution limit [Å]	3.070	15.370	3.070
Rmerge	0.164	0.065	1.841
Rmeas	0.173	0.069	1.952
Rpim	0.054	0.022	0.631
Number of reflections	77258	647	3944
<I/σ(I)>	9.7	18.6	1.6
Completeness [%]	99.0	94.5	85.6
Redundancy	10.1	9.9	8.9
CC(1/2)	0.997	0.997	0.518

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.16 M sodium phosphate dibasic, 16% w/v PEG3350, 1.8 mM n-decyl-B-D-maltoside