6T0H

Crystal structure of CYP124 in complex with 1-alpha-hydroxy-vitamin D3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	P 1 21 1
Unit cell lengths	51.560, 74.970, 56.630
Unit cell angles	90.00, 106.95, 90.00

Refinement procedure

Resolution	19.720 - 1.180
R-factor	0.1568
Rwork	0.155
R-free	0.18080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6t0f
RMSD bond length	0.008
RMSD bond angle	1.171
Data reduction software	XDS (20190315)
Data scaling software	XSCALE (20190315)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.080
High resolution limit [Å]	1.050	4.700	1.050
Rmeas	0.120	0.089	0.865
Number of reflections	186877	2159	12553
<I/σ(I)>	5.7	14.2	1.2
Completeness [%]	97.6	97.7	89
Redundancy	3	3.3	2.4
CC(1/2)	0.993	0.985	0.497

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	25% PEG 3350, 0.1M Bis-Tris, 0.2M Magnesium chloride