1CQV

CRYSTAL STRUCTURE OF STAPHYLOCOCCAL ENTEROTOXIN C2 AT 100K CRYSTALLIZED AT PH 5.0

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
Spacegroup name	P 43 21 2
Unit cell lengths	42.683, 42.683, 289.149
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	12.500 - 2.060
R-factor	0.208 *
Rwork	0.208
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMEN
Starting model (for MR)	1se2
RMSD bond length	0.187
RMSD bond angle	0.206
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.120
High resolution limit [Å]	2.060	2.050
Rmerge	0.030	0.050 *
Total number of observations	82018 *
Number of reflections	16187
<I/σ(I)>	33.6
Completeness [%]	91.1 *	48 *
Redundancy	5.0 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	5	291	20% PEG 8000, 0.2M MAGNESIUM ACETATE, 0.1M CACODYLATE AT PH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K

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)