8PYA

Isopenicillin N synthase in complex with Fe, O2, ACdV or thioaldehyde after 4s 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]	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	41.701, 75.179, 101.711
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.480 - 1.500
R-factor	0.1818
Rwork	0.181
R-free	0.20690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.064
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]	22.480	1.530
High resolution limit [Å]	1.500	1.500
Number of reflections	52007	2527
<I/σ(I)>	5.986	0.578
Completeness [%]	99.9	99.61
Redundancy	161.62	12.63
CC(1/2)	0.996	0.353

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