3HIS

Crystal structure of Saporin-L1 from Saponaria officinalis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97
Spacegroup name	P 1
Unit cell lengths	50.939, 53.058, 54.632
Unit cell angles	78.86, 65.62, 80.65

Refinement procedure

Resolution	50.000 - 1.490
R-factor	0.21
Rwork	0.208
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.117
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.850	50.000	1.540
High resolution limit [Å]	1.490	3.210	1.490
Rmerge	0.069	0.030	0.517
Number of reflections	76910
<I/σ(I)>	11.8
Completeness [%]	92.5	87.5	94.3
Redundancy	2.6	2.5	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	20% PEG2000MME, 0.1M sodium acetate, 0.4M potassium thiocyanate, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K