1ODM

ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ANAEROBIC AC-VINYLGLYCINE 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 CCD
Spacegroup name	P 21 21 21
Unit cell lengths	46.701, 71.393, 100.906
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.110 * - 1.150
R-factor	0.143
Rwork	0.143
R-free	0.15200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qje
RMSD bond length	0.007
RMSD bond angle	1.270 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.110	1.210
High resolution limit [Å]	1.150	1.150
Rmerge	0.061	0.119
Total number of observations	375623 *
Number of reflections	115554	13622 *
<I/σ(I)>	6.2	5.3
Completeness [%]	96.2	78.9
Redundancy	3.3	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5	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)