1M6E

CRYSTAL STRUCTURE OF SALICYLIC ACID CARBOXYL METHYLTRANSFERASE (SAMT)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	80
Detector technology	CCD
Collection date	2001-06-15
Detector	MARRESEARCH
Wavelength(s)	1.6983,1.3407,1.3411
Spacegroup name	P 43 21 2
Unit cell lengths	141.740, 141.740, 63.983
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	99.000 * - 2.900 *
Rwork	0.225
R-free	0.28800
Structure solution method	MAD
RMSD bond length	0.012 *
RMSD bond angle	1.800 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000 *	3.190
High resolution limit [Å]	2.900	3.000
Rmerge	0.066 *	0.427 *
Number of reflections	27353 *
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	ammonium sulfate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	ammonium sulfate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	2.0-2.2 (M)
2	1	reservoir	SA	0.5 (mM)
3	1	reservoir	3-(N-morpholino)-propanesulfonic acid-Na+	0.05 (M)	pH7.5
4	1	drop	Tris-HCl	50 (mM)	pH7.5
5	1	drop		100 (mM)
6	1	drop	beta-mercaptoethanol	5 (mM)
7	1	drop	protein	8 (mg/ml)