1OC1

ISOPENICILLIN N SYNTHASE aminoadipoyl-cysteinyl-aminobutyrate-FE COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 31 2 1
Unit cell lengths	100.976, 100.976, 115.658
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	87.710 - 2.200
R-factor	0.174
Rwork	0.173
R-free	0.19900 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1blz
RMSD bond length	0.030 *
RMSD bond angle	2.400 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.000	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.083	0.400
Total number of observations	124191 *
Number of reflections	34696	5079 *
<I/σ(I)>	13.7	3.3
Completeness [%]	99.1	99.1 *
Redundancy	3.6	3.4

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)