1HB3

ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (OXYGEN EXPOSED PRODUCT FROM ANAEROBIC ACOV FE COMPLEX)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	1999-06-17
Detector	ADSC ADSC QUANTUM4
Spacegroup name	P 21 21 21
Unit cell lengths	46.500, 71.070, 100.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.250 - 1.400
R-factor	0.182 *
Rwork	0.182
R-free	0.20300 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qje
RMSD bond length	0.007
RMSD bond angle	0.023
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.250	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.063	0.234
Total number of observations	262663 *
Number of reflections	64550	8960 *
<I/σ(I)>	6.2	2.8
Completeness [%]	97.4	94
Redundancy	4.1	3

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)