1I4P

CRYSTAL STRUCTURE OF STAPHYLOCOCCAL ENTEROTOXIN C2 AT 100K CRYSTALLIZED AT PH 5.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	CCD
Collection date	1997-07-17
Detector	ADSC QUANTUM
Wavelength(s)	0.9780
Spacegroup name	P 43 21 2
Unit cell lengths	43.160, 43.160, 291.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.206
Rwork	0.206
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1se2
RMSD bond length	0.010
RMSD bond angle	1.470
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.020
High resolution limit [Å]	1.990	1.990
Rmerge	0.044	0.060 *
Total number of observations	67434 *
Number of reflections	15905
<I/σ(I)>	25.7
Completeness [%]	78.5	30.5
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	3 *	PEG 8000, magnesium Acetate, cacodylate, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mg/ml)
2	1	reservoir	PEG8000	20 (%)
3	1	reservoir	magnesium acetate	0.2 (M)
4	1	reservoir	sodium cacodylate	0.1 (M)