8P7O

Isopenicillin N synthase in complex with Fe and Aad-Cys-[(S)-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	41.259, 74.459, 100.994
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.930 - 1.700
R-factor	0.1976
Rwork	0.196
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.527
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]	59.930	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.371	3.208
Rmeas	0.386	3.330
Rpim	0.104	0.887
Number of reflections	35099	1829
<I/σ(I)>	5.5	0.9
Completeness [%]	100.0	100
Redundancy	13.5	13.9
CC(1/2)	0.993	0.488

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