9N21

Crystal structure of XIAP-BIR3 with ALP1 series SMAC mimetic ligand

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 41 2 2
Unit cell lengths	71.235, 71.235, 105.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.410 - 2.740
R-factor	0.2023
Rwork	0.202
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.460	2.870
High resolution limit [Å]	2.740	2.740
Rmerge	0.130	1.516
Rmeas	0.133	1.548
Rpim	0.026	0.309
Total number of observations	193363	22972
Number of reflections	7616	952
<I/σ(I)>	16.5	2
Completeness [%]	99.6
Redundancy	25.4	24.1
CC(1/2)	0.996	0.846

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.05-0.2 M HEPES, pH 8.0, 3.0-3.4 M sodium chloride