6ZW8

Isopenicillin N synthase in complex with Cd and ACV.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97951
Spacegroup name	P 31 2 1
Unit cell lengths	101.239, 101.239, 115.451
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	69.820 - 1.220
R-factor	0.1687
Rwork	0.168
R-free	0.17650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1blz
Data reduction software	DIALS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.820	69.820	1.250
High resolution limit [Å]	1.220	5.460	1.220
Rmerge	0.066	0.047	0.991
Rmeas	0.068	0.048	1.018
Rpim	0.015	0.011	0.233
Total number of observations	3857331	45793	276383
Number of reflections	202322	2480	14810
<I/σ(I)>	19.7	75.4	2.1
Completeness [%]	100.0	100	100
Redundancy	19.1	18.5	18.7
CC(1/2)	1.000	0.999	0.563

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	1.7M Li2SO4, 0.1 M TRIS pH 8.5