2FWN

Phosphorylation of an active site serine in a ThDP-dependent enzyme by phosphonate inactivation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2004-10-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.90
Spacegroup name	I 2 2 2
Unit cell lengths	81.165, 95.039, 137.363
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.400
R-factor	0.1085
Structure solution method	AB INITIO
RMSD bond length	0.012
RMSD bond angle	0.027
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	1.440
High resolution limit [Å]	1.390	1.390
Rmerge	0.070	0.263
Number of reflections	103819
<I/σ(I)>	31	10.34
Completeness [%]	99.1	96.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	CRYSTALLIZATION CONDITIONS: PEG 400,0.15 M CACL2, 0.5% (V/V) MPD, 0.1 M HEPES (PH 7.0), VAPOR DIFFUSION, HANGING DROP, temperature 293K