1W3X

Isopenicillin N synthase d-(L-a-aminoadipoyl)-(3R)-methyl-L-cysteine D-a-hydroxyisovaleryl ester complex (Oxygen exposed 5 minutes 20 bar)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-05-09
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	46.513, 70.789, 100.813
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.740 - 1.460
R-factor	0.17
Rwork	0.169
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bk0
RMSD bond length	0.015
RMSD bond angle	1.614
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.000	1.540
High resolution limit [Å]	1.390	1.460
Rmerge	0.050	0.310
Number of reflections	56205
<I/σ(I)>	18.2	4.2
Completeness [%]	96.4	92.6
Redundancy	4.5	3.6

Crystallization Conditions

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