1OBN

ISOPENICILLIN N SYNTHASE aminoadipoyl-cysteinyl-aminobutyrate-FE-NO COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-12-15
Detector	MAR scanner 345 mm plate
Spacegroup name	P 21 21 21
Unit cell lengths	46.750, 71.350, 101.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.720 - 1.300
R-factor	0.167
Rwork	0.166
R-free	0.18900
Structure solution method	MAD
Starting model (for MR)	1blz
RMSD bond length	0.020 *
RMSD bond angle	1.900 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.550 *	1.360
High resolution limit [Å]	1.300 *	1.300 *
Rmerge	0.065	0.344
Total number of observations	244112 *
Number of reflections	73254 *	9493 *
<I/σ(I)>	13	3.1
Completeness [%]	88.1	88.1 *
Redundancy	3.3	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)