9QPI

Isopenicillin N synthase in complex with Fe and ACV

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]	298
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	41.834, 75.521, 101.806
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.570 - 1.450
R-factor	0.1533
Rwork	0.152
R-free	0.17570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.231
Data reduction software	cctbx.xfel
Data scaling software	cctbx.xfel.merge
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.570	1.475
High resolution limit [Å]	1.450	1.450
Number of reflections	57981	2827
<I/σ(I)>	5.5	1.064
Completeness [%]	100.0	99.93
Redundancy	52.48	12.31
CC(1/2)	0.988	0.389

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.5	293	1.7 M Li2SO4, 0.1 M Tris pH 8.5