6TE7

The structure of CYP121 in complex with inhibitor S2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-24
Detector	PSI PILATUS 6M
Wavelength(s)	0.978
Spacegroup name	P 65 2 2
Unit cell lengths	77.487, 77.487, 263.746
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.471 - 1.500
R-factor	0.165558768708
Rwork	0.165
R-free	0.18404
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n40
RMSD bond length	0.011
RMSD bond angle	1.193
Data reduction software	pointless
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	Coot (0.8.9.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.030	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.093	0.686
Rmeas	0.047	0.339
Number of reflections	75979	10867
<I/σ(I)>	9.2
Completeness [%]	99.9
Redundancy	4.8
CC(1/2)	0.997	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	calcium acetate, sodium acetate, PEG 400