3GTA

Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-01-21
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	87.480, 87.480, 74.027
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.700
R-factor	0.15273
Rwork	0.152
R-free	0.16942
Structure solution method	difference fourier
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	0.010
RMSD bond angle	1.102
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.059	0.423
Number of reflections	34507
<I/σ(I)>	28	2.3
Completeness [%]	98.0	85.3
Redundancy	7.3	4.8

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