1CHW

CHALCONE SYNTHASE FROM ALFALFA COMPLEXED WITH HEXANOYL-COA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	MACSCIENCE
Temperature [K]	105
Detector technology	IMAGE PLATE
Collection date	1998-09
Detector	MAC Science DIP-2000
Spacegroup name	P 31 2 1
Unit cell lengths	97.814, 97.814, 130.463
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	70.710 - 1.900
R-factor	0.201 *
Rwork	0.213
R-free	0.29000
Structure solution method	OTHER
Starting model (for MR)	1bi5
RMSD bond length	0.018
RMSD bond angle	4.086
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CCP4 ((ARPP))
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.710	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.047 *
Number of reflections	48429
<I/σ(I)>	7.6	0.95
Completeness [%]	84.6	23.8
Redundancy	1.81	0.284

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.5	4 *	THE CRYSTALS WERE OBTAINED OVERNIGHT AT 4 C HANGING-DROP VAPOR DIFFUSION METHOD. THE DROPLET CONSISTED ON 25 MGR/ML (FINAL CONCENTRATION) PROTEIN MIXED WITH THE RESERVOIR WHICH CONTAINED 2.4 M AMMONIUM SULFATE, 100 MM PIPES BUFFER (PH 6.5), IN THE PRESENCE (UP TO 5 MM) OR ABSENCE OF DTT REDUCING AGENT. CRYSTALS WERE STABILIZED IN 40% (V/V) PEG400, 100 MM PIPES AND 20 MM HEXANOYL-COA PRIOR TO FREEZING AT 105 K.

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 (0.1)