2BU9

Isopenicillin N synthase complexed with L-aminoadipoyl-L-cysteinyl-L- hexafluorovaline

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	2002-10-04
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	46.465, 71.012, 100.768
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.030 - 1.300
R-factor	0.15
Rwork	0.149
R-free	0.16800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bk0
RMSD bond length	0.020
RMSD bond angle	1.831
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.220	1.370
High resolution limit [Å]	1.300	1.300
Rmerge	0.070	0.570
Number of reflections	82597
<I/σ(I)>	11.5	2.4
Completeness [%]	99.9	99.9
Redundancy	3.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5		1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 2.6MG/ML TRIPEPTIDE, 25MG/ML IPNS