3HIT

Crystal structure of Saporin-L1 in complex with the dinucleotide inhibitor, a transition state analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-05
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	50.716, 53.069, 54.491
Unit cell angles	78.65, 65.85, 80.83

Refinement procedure

Resolution	51.850 - 2.290
R-factor	0.17492
Rwork	0.172
R-free	0.22872
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.357
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.4.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.850	20.000	2.380
High resolution limit [Å]	2.290	4.930	2.290
Rmerge	0.056	0.042	0.107
Number of reflections	22181
<I/σ(I)>	14.636
Completeness [%]	98.2	99.2	97.7
Redundancy	3.2	3.2	3.3

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