1QJF

ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (Monocyclic Sulfoxide - Fe COMPLEX)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-10-15
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	46.777, 71.186, 101.251
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.400
R-factor	0.1312
R-free	0.20470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bk0
RMSD bond length	0.019
RMSD bond angle	0.042
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXL
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.114	0.343
Total number of observations	344241 *
Number of reflections	55209	4482 *
<I/σ(I)>	3.6	2.2
Completeness [%]	85.3	50.6
Redundancy	3.2	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.5	17 *	1.8M LITHIUM SULPHATE, 100MM TRIS/HCL (PH8.5) (5MM FERROUS SULPHATE, 70 MM ACMC, 50MG/ML IPNS), pH 8.50

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	lithium sulfate	1.8 (M)
2	1	reservoir	Tris-HCl	100 (mM)