6T0K

Crystal structure of CYP124 in complex with inhibitor carbethoxyhexyl imidazole

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	2018-03-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978
Spacegroup name	P 1 21 1
Unit cell lengths	51.620, 75.030, 56.520
Unit cell angles	90.00, 106.92, 90.00

Refinement procedure

Resolution	29.520 - 1.180
R-factor	0.1321
Rwork	0.131
R-free	0.15640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6t0f
RMSD bond length	0.007
RMSD bond angle	0.892
Data reduction software	XDS (20171218)
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]	30.000	30.000	1.090
High resolution limit [Å]	1.060	4.740	1.060
Rmeas	0.110	0.061	2.348
Number of reflections	183003	2097	12593
<I/σ(I)>	5.6	23.1	0.4
Completeness [%]	98.3	97.3	91.2
Redundancy	3	3.1	2.2
CC(1/2)	0.996	0.994	0.123

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	25% PEG 3350, 0.1 M BisTris, 0.2 M Magnesium chloride