5F2L

Tagatose-1,6-bisphosphate aldolase from Streptococcus pyogenes in complex with competitive inhibitor talitol-1,6-bisphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-18
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	63.966, 108.029, 237.423
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.187 - 1.755
R-factor	0.1629
Rwork	0.163
R-free	0.18910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mhf
RMSD bond length	0.008
RMSD bond angle	1.072
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.187	1.799
High resolution limit [Å]	1.755	1.755
Rmerge	0.154	0.310
Number of reflections	155209
<I/σ(I)>	8.8
Completeness [%]	94.1	95
Redundancy	5.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	296	Tris Acetate, Calcium Acetate, PEG 4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 296K