9S1J

Isopenicillin N synthase Q280A and L282A variant in complex with Fe and ACV under anaerobic conditions.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-13
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	40.234, 73.699, 100.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.380 - 1.680
R-factor	0.1986
Rwork	0.197
R-free	0.22280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.567
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.380	1.710
High resolution limit [Å]	1.680	1.680
Rmerge	0.163	3.022
Rmeas	0.176	3.257
Rpim	0.066	1.207
Number of reflections	34828	1724
<I/σ(I)>	9.6	0.8
Completeness [%]	100.0	100
Redundancy	13.2	13.8
CC(1/2)	0.998	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.3	293	1.7 M Li2SO4, 0.1 M Tris pH 8.3