6UDL

Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) ICT-2700

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2018-11-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	65.371, 196.147, 237.222
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.799 - 2.850
R-factor	0.2391
Rwork	0.238
R-free	0.28670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i8v
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.850	2.850
Rpim	0.080	0.942
Number of reflections	72081	3422
<I/σ(I)>	28	2.1
Completeness [%]	99.8
Redundancy	7.1	5.2
CC(1/2)	0.990	0.322

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.18 M sodium phosphate dibasic, 18% PEG3350, 5 mM (S)-O-methyl-serine dodecylamide hydrochloride