6ZAE

Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV under anaerobic conditions.

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)	1.30179
Spacegroup name	P 21 21 21
Unit cell lengths	41.826, 75.938, 101.944
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.162 - 1.400
R-factor	0.1783
Rwork	0.177
R-free	0.21520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1blz
RMSD bond length	0.007
RMSD bond angle	0.874
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]	20.163	1.427
High resolution limit [Å]	1.400	1.424
Number of reflections	64894	3172
<I/σ(I)>	20.151
Completeness [%]	100.0	99.94
Redundancy	40.94	8.48
CC(1/2)	0.943

Crystallization Conditions

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