3HIV

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

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	2008-12-04
Detector	ADSC QUANTUM 315
Wavelength(s)	1.081
Spacegroup name	P 1
Unit cell lengths	50.329, 52.884, 54.239
Unit cell angles	79.41, 66.46, 80.67

Refinement procedure

Resolution	51.710 - 2.140
R-factor	0.19136
Rwork	0.189
R-free	0.22879
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.625
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]	51.710	20.000	2.230
High resolution limit [Å]	2.140	4.610	2.140
Rmerge	0.068	0.038	0.357
Number of reflections	25749
<I/σ(I)>	13.573
Completeness [%]	93.4	99.2	72.2
Redundancy	2.9	3.3	2.1

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