1UZW

ISOPENICILLIN N SYNTHASE WITH L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-03-03
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	46.228, 70.595, 100.639
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.740 - 1.300
R-factor	0.173
Rwork	0.173
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bk0
RMSD bond length	0.018
RMSD bond angle	1.916
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.000	1.370
High resolution limit [Å]	1.300	1.300
Rmerge	0.061	0.350
Number of reflections	80218
<I/σ(I)>	17.1	3.9
Completeness [%]	98.4	97.1
Redundancy	4.9	3.9

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, 6.8 MM SUBSTRATE, 25MG/ML IPNS