1M6S

Crystal Structure Of Threonine Aldolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9A
Synchrotron site	NSLS
Beamline	X9A
Temperature [K]	200
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	95.890, 100.600, 149.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.2
Rwork	0.200
R-free	0.21300
Structure solution method	MAD
RMSD bond length	0.006
RMSD bond angle	1.500
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.063 *	0.218 *
Total number of observations	1036724 *
Number of reflections	132473
<I/σ(I)>	27.2	7.8
Completeness [%]	98.5	99.4
Redundancy	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	PEG 400, calcium chloride, HEPES, sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG400	30 (%(v/v))
2	1	reservoir		200 (mM)
3	1	reservoir	HEPES	0.1 (M)	pH7.5
4	1	reservoir	TCEP	0.5 (mM)