5F2M

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

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	2011-04-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.015
Spacegroup name	P 21 21 21
Unit cell lengths	63.985, 107.837, 237.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.204 - 1.920
R-factor	0.16
Rwork	0.159
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mhf
RMSD bond length	0.009
RMSD bond angle	1.102
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]	45.204	2.070
High resolution limit [Å]	1.920	1.920
Rmerge	0.082	0.325
Number of reflections	120096
<I/σ(I)>	9.6	2.14
Completeness [%]	95.0	86.3
Redundancy	4.5	3.4

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