4J48

Crystal structure of XIAP-BIR2 domain with AMRV bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MAR scanner 345 mm plate
Spacegroup name	I 4 2 2
Unit cell lengths	74.805, 74.805, 109.123
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.700 - 2.100
R-factor	0.18605
Rwork	0.183
R-free	0.25335
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4j3y
RMSD bond length	0.016
RMSD bond angle	1.620
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.139	0.427
Number of reflections	9105
<I/σ(I)>	10.7	1.9
Completeness [%]	97.0	80.11
Redundancy	7.6	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	1.7-1.9 M ammonium sulfate, 125 mM bis-tris propane, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K