4WVS

Crystal structure of XIAP-BIR2 domain complexed with (S)-3-(4-methoxyphenyl)-2-((S)-2-((S)-1-((S)-2-((S)-2-(methylamino)propanamido)pent-4-ynoyl)pyrrolidine-2-carboxamido)-3-phenylpropanamido)propanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-10
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	28.187, 39.269, 32.947
Unit cell angles	90.00, 94.53, 90.00

Refinement procedure

Resolution	28.100 - 2.090
R-factor	0.1674
Rwork	0.164
R-free	0.23160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.910
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.100	1.990
High resolution limit [Å]	1.960	1.960
Rmerge		0.177
Number of reflections	4272
<I/σ(I)>		9.3
Completeness [%]		75.2
Redundancy		4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	Crystals were grown in 0.98 M Ammonium Sulfate and 0.1 M Ammonium Formate. Single crystals grew after streak seeding