6Y0O

isopenicillin N synthase in complex with ACV and Fe under anaerobic environment 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	2019-05-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96863
Spacegroup name	P 21 21 21
Unit cell lengths	41.889, 75.797, 102.034
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.850 - 2.200
R-factor	0.211
Rwork	0.209
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1blz
RMSD bond length	0.002
RMSD bond angle	0.479
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]	60.850	2.238
High resolution limit [Å]	2.200	2.200
Number of reflections	16880	600
<I/σ(I)>	15.02	1.4
Completeness [%]	97.7	99.75
Redundancy	130.22	7.96
CC(1/2)	0.959	0.176

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.5	298	1.7 M Li2SO4, 0.1 M TRIS pH8.5