7P3L

Isopenicillin N synthase in complex with Fe and the substrate analogue AadCyshomoCys

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	2019-01-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	46.980, 71.420, 101.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.330 - 1.320
R-factor	0.1519
Rwork	0.151
R-free	0.17320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1blz
Data reduction software	xia2
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.330	58.330	1.340
High resolution limit [Å]	1.320	7.110	1.320
Rmerge	0.167	0.041	2.350
Rmeas	0.175	0.043	2.446
Rpim	0.049	0.012	0.672
Total number of observations		6637	52628
Number of reflections	80679	615	4098
<I/σ(I)>	10.7	40	1.2
Completeness [%]	100.0	99.9	99.8
Redundancy	12.5	10.8	12.8
CC(1/2)	0.999	0.999	0.507

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	1.8 M Li2SO4, 0.1 M TRIS pH 8.5