6ZAQ

Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and IPN after dioxygen exposure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL2
Synchrotron site	SACLA
Beamline	BL2
Temperature [K]	298
Detector technology	CCD
Collection date	2017-10-31
Detector	MPCCD
Wavelength(s)	1.137470
Spacegroup name	P 21 21 21
Unit cell lengths	41.991, 75.552, 102.348
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.370 - 1.600
R-factor	0.177
Rwork	0.176
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1blz
RMSD bond length	0.013
RMSD bond angle	1.155
Data reduction software	DIALS (dials.stills_process)
Data scaling software	DIALS (cxi.merge)
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.370	1.628
High resolution limit [Å]	1.600	1.600
Number of reflections	43790	2157
<I/σ(I)>	43.74	2.806
Completeness [%]	100.0	100
Redundancy	172.06
CC(1/2)	0.986

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