1FPQ

CRYSTAL STRUCTURE ANALYSIS OF SELENOMETHIONINE SUBSTITUTED CHALCONE 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	1999-12-12
Detector	ADSC QUANTUM 4
Spacegroup name	C 1 2 1
Unit cell lengths	125.520, 53.470, 73.600
Unit cell angles	90.00, 124.62, 90.00

Refinement procedure

Resolution	32.950 - 2.000
R-factor	0.247
Rwork	0.247
R-free	0.29500
RMSD bond length	0.008
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.040	0.205
Total number of observations	97770 *
Number of reflections	49336 *
<I/σ(I)>	20
Completeness [%]	98.0	81
Redundancy	6.9	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	4 *	PEG 8000, ammonium acetate, DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	7.5	4 *	PEG 8000, ammonium acetate, DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	7.5	4 *	PEG 8000, ammonium acetate, DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	7.5	4 *	PEG 8000, ammonium acetate, DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	12 (%(w/v))
2	1	reservoir	HEPES	0.05 (M)
3	1	reservoir	ammonium acetate	0.3 (M)
4	1	reservoir	dithiothreitol	2 (mM)