1W04

Isopenicillin N Synthase Aminoadipoyl-Cysteinyl-Glycine-Fe-NO Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-06-15
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	46.652, 70.752, 100.973
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.740 - 1.280
R-factor	0.163
Rwork	0.162
R-free	0.17500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bk0
RMSD bond length	0.023
RMSD bond angle	2.002
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	16.100	1.350
High resolution limit [Å]	1.280	1.280
Rmerge	0.078	0.325
Number of reflections	79915
<I/σ(I)>	10.8	3.2
Completeness [%]	92.6	85.3
Redundancy	3.6	3.2

Crystallization Conditions

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