5W0C

Cytochrome P450 (CYP) 2C9 TCA007 Inhibitor Complex

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	2016-06-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	H 3
Unit cell lengths	91.394, 91.394, 169.225
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.535 - 2.001
R-factor	0.1836
Rwork	0.181
R-free	0.22580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r9o
RMSD bond length	0.008
RMSD bond angle	0.881
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.540	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.045	0.436
Rpim	0.021	0.200
Number of reflections	35507	2598
<I/σ(I)>	11.8	4.1
Completeness [%]	99.7	97.9
Redundancy	5.8	5.7
CC(1/2)	0.999	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	297	PEG 3350, HEPES, CYMAL-5