1ODN

ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (OXYGEN-EXPOSED PRODUCT FROM ANAEROBIC AC-VINYLGLYCINE FE COMPLEX)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX7.2
Synchrotron site	SRS
Beamline	PX7.2
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-04-04
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	46.742, 70.966, 101.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.170 * - 1.600
R-factor	0.153
Rwork	0.151
R-free	0.17800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qje
RMSD bond length	0.013
RMSD bond angle	1.480 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.170	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.074	0.338
Total number of observations	101990 *
Number of reflections	42669	6077 *
<I/σ(I)>	6.4	1.9
Completeness [%]	95.2	94.2
Redundancy	2.4	2.4

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)