8PY5

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	PAL-XFEL BEAMLINE NCI
Synchrotron site	PAL-XFEL
Beamline	NCI
Temperature [K]	298
Detector technology	CCD
Collection date	2019-10-15
Detector	RAYONIX MX225-HS
Wavelength(s)	1.318066
Spacegroup name	P 21 21 21
Unit cell lengths	41.681, 75.325, 101.717
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.940 - 1.850
R-factor	0.2159
Rwork	0.213
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.543
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]	27.940	1.880
High resolution limit [Å]	1.850	1.850
Number of reflections	28105	1381
<I/σ(I)>	3.493	0.578
Completeness [%]	100.0	100
Redundancy	67.58	16.25
CC(1/2)	0.964	0.100

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