6T0L

Crystal structure of CYP124 in complex with inhibitor compound 5'

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-28
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 43 21 2
Unit cell lengths	71.570, 71.570, 195.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.670 - 1.800
R-factor	0.1648
Rwork	0.163
R-free	0.19230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6t0f
RMSD bond length	0.011
RMSD bond angle	1.054
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]	30.000	30.000	1.700
High resolution limit [Å]	1.660	7.420	1.660
Rmeas	0.120	0.044	3.557
Number of reflections	60287	799	3973
<I/σ(I)>	12.1	48.6	0.5
Completeness [%]	98.7	97.7	89.4
Redundancy	11.7	12	6.2
CC(1/2)	0.999	0.999	0.401

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	25% PEG 3350, 0.1 M Bis-Tris