8P7P

Isopenicillin N synthase in complex with Fe and Aad-Val-[(R)-1-amino-2-methylpropane-1-sulfonic acid]

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	2023-03-02
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	41.230, 74.490, 101.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.800 - 1.800
R-factor	0.2083
Rwork	0.206
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.482
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.800	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.339	3.850
Rmeas	0.353	3.996
Rpim		1.059
Number of reflections	29676	1728
<I/σ(I)>	6.7	0.9
Completeness [%]	100.0	100
Redundancy	13.4
CC(1/2)	0.995	0.496

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