1BLZ

ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ACV-FE-NO COMPLEX)

Experimental procedure

Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID2
Synchrotron site	ESRF
Beamline	ID2
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1996-12
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	47.260, 73.080, 101.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.450
R-factor	0.2054 *
Rwork	0.205
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ips
RMSD bond length	0.012
RMSD bond angle	0.030
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.000 *	1.350
High resolution limit [Å]	1.450 *	1.450 *
Rmerge	0.082 *	0.519 *
Total number of observations	180036 *
Number of reflections	50924 *	3298 *
<I/σ(I)>	25.9	4.1
Completeness [%]	92.0 *	85.8 *
Redundancy	3.21	3.04

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.5	17 *	Roach, P.L., (1996) Eur. J. Biochem., 242, 736. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	lithium sulfate	1.8 (M)
2	1	reservoir	Tris-HCl	100 (mM)