9I3A

Isopenicillin N synthase co-crystallised with Fe and ACdV after 6s 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]	298
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	41.663, 75.201, 101.683
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.480 - 1.500
R-factor	0.1627
Rwork	0.162
R-free	0.18850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.044
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]	22.480	1.520
High resolution limit [Å]	1.500	1.500
Number of reflections	51943	2440
<I/σ(I)>	6.178	0.552
Completeness [%]	100.0	99.84
Redundancy	186.23	13.4
CC(1/2)	0.996	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.5	298	1.7 M Li2SO4, 0.1 M tris pH 8.5