1QIQ

ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ACmC Fe COMPLEX)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1996-08-15
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	46.810, 71.660, 101.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.500
Rwork	0.173
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bk0
RMSD bond length	0.011
RMSD bond angle	0.026
Data reduction software	DENZO
Data scaling software	SCALA
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.069	0.200
Total number of observations	267694 *
Number of reflections	46597	3572 *
<I/σ(I)>	7.3	3.4
Completeness [%]	89.7	57.3
Redundancy	2.4	1.7

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)