1S3R

Crystal structure of the human-specific toxin intermedilysin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2002-07-14
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9
Spacegroup name	P 21 21 2
Unit cell lengths	88.450, 173.640, 105.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.600
R-factor	0.23233
Rwork	0.229
R-free	0.29510
Structure solution method	MIR
RMSD bond length	0.018
RMSD bond angle	1.582
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.047	0.368
Number of reflections	50420
<I/σ(I)>	37.7	4.5
Completeness [%]	99.2	97.6
Redundancy	6	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	PEG 8000, MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	PEG 8000, MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K