1I86

CHALCONE SYNTHASE, G256A MUTANT

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	2000-06-15
Detector	ADSC QUANTUM 4
Wavelength(s)	1.00
Spacegroup name	P 32 2 1
Unit cell lengths	98.096, 98.096, 65.066
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.200 - 1.500
R-factor	0.185 *
Rwork	0.187
R-free	0.22100
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	wild-type CHS
RMSD bond length	0.019
RMSD bond angle	1.800
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.200	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.039	0.373
Total number of observations	383046 *
Number of reflections	53301
<I/σ(I)>	29.7	2.4
Completeness [%]	91.4	57.3
Redundancy	7.19	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	4 *	2.2-2.4 M ammonium sulfate, 100 mM PIPES, 5 mM DTT, 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	ammonium sulfate	2.2-2.4 (M)
3	1	reservoir	PIPES	0.1 (M)	pH6.5
4	1	reservoir	dithiothreitol	5 (mM)