2GDI

Crystal structure of thiamine pyrophosphate-specific riboswitch in complex with thiamine pyrophosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2005-11-07
Detector	ADSC QUANTUM 315
Spacegroup name	C 1 2 1
Unit cell lengths	148.819, 29.558, 95.170
Unit cell angles	90.00, 94.55, 90.00

Refinement procedure

Resolution	20.000 - 2.050
R-factor	0.21
Rwork	0.208
R-free	0.24100
Structure solution method	MAD
RMSD bond length	0.003
RMSD bond angle	1.043
Data reduction software	CAD4
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.062	0.475
Number of reflections	27007
<I/σ(I)>		2.89
Completeness [%]	99.8	100
Redundancy	4.3	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.9	293	28 % PEG4000, 100 mM Na-acetate, pH 4.8, and 200 mM NH4-acetate, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 6.90
1		6.9	293	28 % PEG4000, 100 mM Na-acetate, pH 4.8, and 200 mM NH4-acetate, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 6.90
1		6.9	293	28 % PEG4000, 100 mM Na-acetate, pH 4.8, and 200 mM NH4-acetate, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 6.90