2CLE

Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2- amino-1-ethylphosphate (F6) - lowF6 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	C 1 2 1
Unit cell lengths	182.364, 59.621, 67.248
Unit cell angles	90.00, 94.73, 90.00

Refinement procedure

Resolution	19.920 - 1.500
R-factor	0.194
Rwork	0.194
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.103
RMSD bond angle	1.700
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.920	1.600
High resolution limit [Å]	1.500	1.500
Rmerge	0.050	0.370
Number of reflections	1267111
<I/σ(I)>	11.4	2.3
Completeness [%]	89.5	95.7
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.8		pH 7.80