6Y0P

isopenicillin N synthase in complex with IPN and Fe using FT-SSX methods

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	293
Detector technology	PIXEL
Collection date	2018-10-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96863
Spacegroup name	P 21 21 21
Unit cell lengths	41.766, 75.231, 101.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.510 - 1.980
R-factor	0.191
Rwork	0.189
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1blz
RMSD bond length	0.004
RMSD bond angle	0.619
Data reduction software	DIALS (1.8)
Data scaling software	DIALS (1.8)
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.510	2.014
High resolution limit [Å]	1.980	1.980
Number of reflections	23046	1099
<I/σ(I)>	27.497	2.859
Completeness [%]	100.0	99.73
Redundancy	59.8	8.13
CC(1/2)	0.953	0.231

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		298	1.7M Li2SO4, 0.1 M TRIS pH8.5