8TDP

Time-resolved SFX-XFEL crystal structure of CYP121 bound with cYY reacted with peracetic acid for 200 milliseconds

Replaces:  7RUK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE MFX
Synchrotron site	SLAC LCLS
Beamline	MFX
Temperature [K]	293
Detector technology	CCD
Collection date	2021-03-24
Detector	RAYONIX MX340-HS
Wavelength(s)	1.300614
Spacegroup name	P 65 2 2
Unit cell lengths	78.728, 78.728, 265.884
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.180 - 1.850
R-factor	0.1833
Rwork	0.181
R-free	0.22780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.043
Data reduction software	cctbx.xfel
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.180	1.880
High resolution limit [Å]	1.850	1.850
Number of reflections	42794	2095
<I/σ(I)>	3.01	0.587
Completeness [%]	99.9	98.85
Redundancy	8.16	8.16
CC(1/2)	0.841	0.257

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	2 M ammonium sulfate, 100 mM MES buffer pH 5.3