9I3B

Isopenicillin N synthase co-crystallised with Fe and ACdV after 8s O2 exposure

This is a non-PDB format compatible entry.

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	41.608, 75.078, 101.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.450 - 1.600
R-factor	0.1678
Rwork	0.167
R-free	0.19150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.920
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]	22.450	1.640
High resolution limit [Å]	1.600	1.600
Number of reflections	42762	2030
<I/σ(I)>	4.231	0.501
Completeness [%]	100.0	100
Redundancy	107.19	19.02
CC(1/2)	0.985	0.048

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.3	293	1.7 M Li2SO4, 0.1 M Tris pH 8.3