8PY6

Isopenicillin N synthase in complex with Fe and ACdV under anaerobic conditions

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	2021-03-08
Detector	RAYONIX MX340-HS
Wavelength(s)	1.300289
Spacegroup name	P 21 21 21
Unit cell lengths	41.552, 75.593, 101.689
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.580 - 1.520
R-factor	0.1565
Rwork	0.156
R-free	0.17200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.738
Data reduction software	cctbx.xfel
Data scaling software	cctbx.xfel.merge
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.580	1.550
High resolution limit [Å]	1.520	1.520
Number of reflections	50128	2499
<I/σ(I)>	4.465	0.59
Completeness [%]	100.0	99.88
Redundancy	88.16	11.96
CC(1/2)	0.992	0.394

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