2I3H

Structure of an ML-IAP/XIAP chimera bound to a 4-mer peptide (AVPW)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2003-08-15
Detector	SBC
Wavelength(s)	1.0332
Spacegroup name	P 41 21 2
Unit cell lengths	87.541, 87.541, 73.876
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.620
R-factor	0.16185
Rwork	0.161
R-free	0.17965
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1.3 A structure of the ML-IAP/XIAP protein bound to a different peptidomimetic with the ligand and surrounding waters removed
RMSD bond length	0.009
RMSD bond angle	1.132
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.680
High resolution limit [Å]	1.620	1.620
Rmerge	0.068	0.406
Number of reflections	32349
<I/σ(I)>	20.9	1.7
Completeness [%]	87.2	38.5
Redundancy	5.9	0.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	Lithium sulfate, PEG 3350, Bis-tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K