6ZAF

Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 400ms.

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	2018-12-10
Detector	RAYONIX MX340-HS
Wavelength(s)	1.30167
Spacegroup name	P 21 21 21
Unit cell lengths	41.894, 75.871, 101.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.284 - 1.400
R-factor	0.1696
Rwork	0.169
R-free	0.20180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1blz
RMSD bond length	0.008
RMSD bond angle	0.869
Data reduction software	cctbx.xfel
Data scaling software	cxi.merge
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.290	1.424
High resolution limit [Å]	1.400	1.400
Number of reflections	64896	3172
<I/σ(I)>	25.9	0.243
Completeness [%]	100.0	99.94
Redundancy	65.87
CC(1/2)	0.971	0.013

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.5	298	1.7M Li2SO4, 0.1M TRIS pH8.5