1B1Z

STREPTOCOCCAL PYROGENIC EXOTOXIN A1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	290
Detector technology	IMAGE PLATE
Collection date	1997-11-15
Detector	MARRESEARCH
Spacegroup name	P 21 21 2
Unit cell lengths	127.400, 101.000, 81.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.570
R-factor	0.194
Rwork	0.194
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	POLYALANINE MODEL OF SEC2
RMSD bond length	0.007
RMSD bond angle	28.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.700
High resolution limit [Å]	2.570	2.570
Rmerge	0.107 *	0.428 *
Total number of observations	231656 *
Number of reflections	33531
<I/σ(I)>	8.6	3.2
Completeness [%]	97.4	84.5
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5	16 *	used to seeding *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	17 (%)
2	1	reservoir	ammonium sulfate	0.2 (M)
3	1	reservoir	sodium cacodylate	0.1 (M)