4BB3

Isopenicillin N synthase with the dipeptide substrate analogue AhC

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	2002-04-28
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	46.508, 71.202, 100.884
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.280 - 1.400
R-factor	0.17265
Rwork	0.172
R-free	0.18836
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bk0
RMSD bond length	0.022
RMSD bond angle	2.133
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.440	1.470
High resolution limit [Å]	1.400	1.400
Rmerge	0.060	0.410
Number of reflections	66412
<I/σ(I)>	14.7	3.3
Completeness [%]	99.2	95.1
Redundancy	4.4	3.6

Crystallization Conditions

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