1FP2

CRYSTAL STRUCTURE ANALYSIS OF ISOFLAVONE O-METHYLTRANSFERASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	105
Detector technology	CCD
Collection date	2000-02-16
Detector	ADSC QUANTUM 4
Spacegroup name	C 1 2 1
Unit cell lengths	145.556, 50.538, 63.824
Unit cell angles	90.00, 106.69, 90.00

Refinement procedure

Resolution	69.710 - 1.400
R-factor	0.217
Rwork	0.217
R-free	0.23300
RMSD bond length	0.022
RMSD bond angle	1.900
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.040	0.700 *
Total number of observations	152679 *
Number of reflections	82735
<I/σ(I)>	19.1
Completeness [%]	94.4	65 *
Redundancy	1.8	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.25	15 *	PEG 8000, lithium sulfate, pH 8.25, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	17 (%(w/v))
2	1	reservoir	TAPS	0.05 (M)
3	1	reservoir	lithium sulfate	0.35 (M)
4	1	reservoir	dithiothreitol	2 (mM)