1JX1

Chalcone Isomerase--T48A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-06-18
Detector	MARRESEARCH
Wavelength(s)	0.97
Spacegroup name	P 65
Unit cell lengths	90.940, 90.940, 349.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	79.100 * - 2.300
Rwork	0.230
R-free	0.28600 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	wild-type chalcone isomerase with alanine at position 48
RMSD bond length	0.008
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.100 *	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.068 *	0.486 *
Total number of observations	326009 *
Number of reflections	63669
<I/σ(I)>	12	1.3
Completeness [%]	88.1	70.3
Redundancy	5.1	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	4 *	glycerol, ammonium sulfate, Tris-HCl, pH 8.0, 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	2.2 (M)
3	1	reservoir	HEPES	0.1 (M)	pH7.5