6T0F

Crystal structure of CYP124 in complex with cholest-4-en-3-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	93.670, 81.270, 155.850
Unit cell angles	90.00, 107.29, 90.00

Refinement procedure

Resolution	29.750 - 1.650
R-factor	0.1534
Rwork	0.152
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wm5
RMSD bond length	0.012
RMSD bond angle	1.229
Data reduction software	XDS (20171218)
Data scaling software	XSCALE (20171218)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.530
High resolution limit [Å]	1.490	6.660	1.490
Rmeas	0.172	0.037	4.341
Number of reflections	360719	4182	26345
<I/σ(I)>	8.2	37	0.36
Completeness [%]	99.2	97.9	98.3
Redundancy	10.1	9.9	10.4
CC(1/2)	0.999	1.000	0.136

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	27% PEG 3350, 0.1M MOPS