9HWF

Isopenicillin N synthase N252E variant in complex with Fe and IPN after O2 exposure

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	2024-02-22
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	41.339, 74.398, 101.283
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.860 - 1.400
R-factor	0.1693
Rwork	0.168
R-free	0.20260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.621
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.870	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.144	2.153
Rpim	0.040	0.592
Number of reflections	61769	3024
<I/σ(I)>	11.6	0.8
Completeness [%]	99.9	97.8
Redundancy	13.6	13.8
CC(1/2)	0.999	0.569

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.3	298	1.7 M Li2SO4, 0.1 M Tris pH 8.3