6T0J

Crystal structure of CYP124 in complex with SQ109

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	2018-04-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.972
Spacegroup name	P 1 21 1
Unit cell lengths	51.540, 75.110, 56.590
Unit cell angles	90.00, 106.84, 90.00

Refinement procedure

Resolution	29.540 - 1.250
R-factor	0.1496
Rwork	0.148
R-free	0.18290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6t0f
RMSD bond length	0.008
RMSD bond angle	1.143
Data reduction software	XDS (20180409)
Data scaling software	XSCALE (20180409)
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	1.130
High resolution limit [Å]	1.100	4.920	1.100
Rmeas	0.193	0.058	2.751
Number of reflections	162381	1926	11133
<I/σ(I)>	5.5	28.9	0.4
Completeness [%]	97.4	99.1	90.9
Redundancy	6.5	7	5.7
CC(1/2)	0.997	0.997	0.168

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Tris, 0.3 M Magnesium formate