1W06

Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Alanine-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	1997-01-15
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	47.130, 71.450, 101.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.720 - 1.650
R-factor	0.171
Rwork	0.170
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bk0
RMSD bond length	0.018
Data reduction software	DENZO
Data scaling software	Agrovata
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.000	1.690
High resolution limit [Å]	1.650	1.650
Rmerge	0.115	0.409
Number of reflections	38692
Completeness [%]	92.3	85
Redundancy	2.8	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5		1.0M LITHIUM SULPHATE, 76MM TRIS/HCL (PH8.5), pH 8.50