4KJV

Crystal structure of XIAP-Bir2 with a bound spirocyclic benzoxazepinone inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Detector technology	IMAGE PLATE
Collection date	2011-01-12
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54
Spacegroup name	I 4 2 2
Unit cell lengths	74.196, 74.196, 108.564
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.130 - 1.700
R-factor	0.19636
Rwork	0.194
R-free	0.23789
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3j3y
RMSD bond length	0.018
RMSD bond angle	1.748
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	CCP4
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.700	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.038	0.371
Number of reflections	16849
<I/σ(I)>	17	2.8
Completeness [%]	98.8
Redundancy	4.6	3.16

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	1.5 M ammonium sulfate, 125 mM Bis-tris-propane , pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K