6TET

The structure of CYP121 in complex with inhibitor L21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-10
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.873
Spacegroup name	P 65 2 2
Unit cell lengths	77.726, 77.726, 264.728
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	67.313 - 1.500
R-factor	0.176972639434
Rwork	0.176
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n40
RMSD bond length	0.008
RMSD bond angle	0.963
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]	87.820	1.580
High resolution limit [Å]	1.500	1.500
Rpim	0.035	0.231
Number of reflections	76900	10983
<I/σ(I)>	11.7
Completeness [%]	100.0
Redundancy	12.6
CC(1/2)	0.999	0.876

Crystallization Conditions

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