9QPG

Isopenicillin N synthase in complex with Fe and IPN

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	2025-01-31
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	40.955, 74.098, 100.806
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.700 - 1.790
R-factor	0.1852
Rwork	0.183
R-free	0.23140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.163
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.700	1.820
High resolution limit [Å]	1.790	1.790
Rmerge	0.199	2.091
Rmeas	0.207	2.169
Rpim	0.055	0.572
Number of reflections	29287	1448
<I/σ(I)>	7.4	0.6
Completeness [%]	98.7
Redundancy	13.6	14
CC(1/2)	0.997	0.574

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