3MAU

Crystal structure of StSPL in complex with phosphoethanolamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2007-11-21
Detector	PSI PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	64.360, 243.450, 280.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.895 - 2.900
R-factor	0.231
Rwork	0.229
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NON-DEPOSITED STRUCTURE OF STSPL K311A (DIMERIC MODEL) WITHOUT PHOSPHOETHANOLAMINE BOUND
RMSD bond length	0.005
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.4_29)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.900	3.000
High resolution limit [Å]	2.900	2.900
Number of reflections	48405	4383
<I/σ(I)>	11.9	2.8
Completeness [%]	97.6	92.7
Redundancy	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	293	PEG 5000 MME 17%, 0.15 M KSCN, 0.1 M Tris(HOAc) pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K