1QFL

BIOSYNTHETIC THIOLASE FROM ZOOGLOEA RAMIGERA IN COMPLEX WITH A REACTION INTERMEDIATE.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	1998-12-01
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	84.459, 78.864, 149.745
Unit cell angles	90.00, 93.43, 90.00

Refinement procedure

Resolution	50.000 - 1.920
R-factor	0.209 *
Rwork	0.209
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1afw
RMSD bond length	0.018
RMSD bond angle	0.041
Data reduction software	XDS (V. 1999)
Data scaling software	CCP4 ((SCALA))
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.150
High resolution limit [Å]	2.030	2.030
Number of reflections	130872
<I/σ(I)>	7	5
Completeness [%]	93.0	77
Redundancy	4.4	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5	21 *	1 M LITHIUM SULPHATE, 0.9 M AMMONIUM SULPHATE, 0.1 M SODIUM ACETATE PH 5.0 A REACTION INTERMEDIATE WAS TRAPPED BY FLASH-FREEZING THE CRYSTAL AFTER A SHORT SOAK WITH ACETOACETYL-COA SUBSTRATE.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	4 (mg/ml)
2	1	drop	acetoacetyl-CoA	5 (mM)
3	1	reservoir	lithium sulfate	1 (M)
4	1	reservoir	ammonium sulfate	0.9 (M)
5	1	reservoir	sodium acetate	0.1 (M)	pH5.0
6	1	reservoir	dithiothreitol	1 (mM)
7	1	reservoir	EDTA	1 (mM)
8	1	reservoir	sodium azide	1 (mM)