1BK0

ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ACV-FE COMPLEX)

Experimental procedure

Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1995-11
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	46.800, 71.500, 101.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	12.500 - 1.300
R-factor	0.1725 *
Rwork	0.172
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ips
RMSD bond length	0.008
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.350
High resolution limit [Å]	1.300	1.300
Rmerge	0.055	0.318
Total number of observations	267069 *
Number of reflections	80233	7714 *
<I/σ(I)>	25.9	4.1
Completeness [%]	95.4	93.2
Redundancy	3.21	3.04

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.5	17 *	Roach, P.L., (1996) Eur. J. Biochem., 242, 736. *

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)