6O5Y

Structure of Human Cytochrome P450 1A1 with 5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide)

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	65.147, 195.897, 236.976
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.320 - 3.170
R-factor	0.2405
Rwork	0.239
R-free	0.26670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dwm
RMSD bond length	0.005
RMSD bond angle	0.706
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.210
High resolution limit [Å]	3.160	3.160
Rpim	0.102	0.786
Number of reflections	52336	2539
<I/σ(I)>	16.5	1.8
Completeness [%]	99.6	97.6
Redundancy	6.6	5.3
CC(1/2)	0.991	0.490

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M potassium phosphate dibasic, 20% PEG3350, 10% glycerol, 1 mM hexadecyltrimethylammonium bromide