1JX0

Chalcone Isomerase--Y106F mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-02-15
Detector	ADSC QUANTUM 4
Wavelength(s)	1.008
Spacegroup name	P 65 2 2
Unit cell lengths	89.560, 89.560, 351.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	58.000 * - 2.850
Rwork	0.274
R-free	0.28400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	wild-type chalcone isomerase with alanine at position 106
RMSD bond length	0.012
RMSD bond angle	1.700
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.000 *	2.980
High resolution limit [Å]	2.850 *	2.850
Rmerge	0.064 *	0.516 *
Total number of observations	261225 *
Number of reflections	19000 *
<I/σ(I)>	19.9	2.7
Completeness [%]	96.4	96.1 *
Redundancy	13.8	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	4 *	glycerol, ammonium sulfate, HEPES, 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	glycerol	25 (%(v/v))
2	1	reservoir	ammonium sulfate	2.0 (M)
3	1	reservoir	Tris-HCl	0.1 (M)	pH8.0