1FM8

CHALCONE ISOMERASE COMPLEXED WITH 5,4'-DIDEOXYFLAVANONE

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	2000-06-10
Detector	ADSC QUANTUM 4
Spacegroup name	P 65 2 2
Unit cell lengths	89.848, 89.848, 352.956
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.000 - 2.300
R-factor	0.238 *
Rwork	0.238
R-free	0.26600
Structure solution method	Difference Fourier
Starting model (for MR)	Chi apoenzyme
RMSD bond length	0.007 *
RMSD bond angle	1.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000 *	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.048	0.556
Total number of observations	658360 *
Number of reflections	38919 *
<I/σ(I)>	19.6	1.8
Completeness [%]	98.0 *	99.1
Redundancy	17.3	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	4 *	1.8-2.0 M ammonium sulfate, 25% glycerol, 0.05 M PIPES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	25 (mg/ml)
2	1	reservoir	glycerol	25 (%(v/v))
3	1	reservoir	ethanol	5 (%(v/v))
4	1	reservoir	ammonium sulfate	2.0 (M)
5	1	reservoir	PIPES	50 (mM)	pH6.5
6	1	reservoir	4,2'-dihydroxychalcone	2 (mM)