8PY7

Isopenicillin N synthase in complex with Fe, ACdV and O2 after 1s O2 exposure

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	41.758, 75.376, 101.764
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.530 - 1.490
R-factor	0.1511
Rwork	0.150
R-free	0.18050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.989
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]	22.530	1.520
High resolution limit [Å]	1.490	1.490
Number of reflections	53297	2612
<I/σ(I)>	6.379	0.581
Completeness [%]	100.0	99.85
Redundancy	186.07	12.31
CC(1/2)	0.997	0.329

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