9I3D

Isopenicillin N synthase co-crystallised with Fe and ACdV after 10s O2 exposure

This is a non-PDB format compatible entry.

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]	293
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	41.492, 74.806, 101.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.780 - 1.680
R-factor	0.2133
Rwork	0.211
R-free	0.25860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.741
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]	27.780	1.710
High resolution limit [Å]	1.680	1.680
Number of reflections	36772	1807
<I/σ(I)>	3.921	0.61
Completeness [%]	100.0	99.72
Redundancy	93.75	11.04
CC(1/2)	0.984	0.096

Crystallization Conditions

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