1DI1

CRYSTAL STRUCTURE OF ARISTOLOCHENE SYNTHASE FROM PENICILLIUM ROQUEFORTI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	150
Detector technology	CCD
Collection date	1999-03-25
Detector	ADSC QUANTUM 4
Spacegroup name	I 4 2 2
Unit cell lengths	208.200, 208.200, 139.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.500
R-factor	0.248
Rwork	0.247
R-free	0.27300
RMSD bond length	0.007
RMSD bond angle	1.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASES
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.074	0.395
Total number of observations	166088 *
Number of reflections	46972
<I/σ(I)>	16
Completeness [%]	90.1	86
Redundancy	3.5	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	4 *	0.5M NACL, 4% PEG6000, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG6000	4 (%)
2	1	reservoir		0.5 (M)
3	1	drop	protein	13 (mg/ml)