9QPH

Isopenicillin N synthase in complex with Fe and IPN using tr-SFX

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	2025-02-17
Detector	RAYONIX MX340-HS
Wavelength(s)	1.282235
Spacegroup name	P 21 21 21
Unit cell lengths	41.915, 75.068, 101.855
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.460 - 1.700
R-factor	0.1903
Rwork	0.189
R-free	0.21710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.668
Data reduction software	cctbx.xfel
Data scaling software	cctbx.xfel.merge
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.460	1.720
High resolution limit [Å]	1.700	1.700
Number of reflections	35802	1746
<I/σ(I)>	2.407	0.428
Completeness [%]	100.0	99.9
Redundancy	22.4	14.85
CC(1/2)	0.941	0.292

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.3	293	1.7 M Li2SO4, 0.1 M Tris pH 8.3