9N1R

Crystal structure of XIAP-BIR3 with ALP2 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	2023-04-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953732
Spacegroup name	P 41 21 2
Unit cell lengths	99.710, 99.710, 105.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.070 - 2.800
R-factor	0.2041
Rwork	0.203
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.131
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]	45.070	3.020
High resolution limit [Å]	2.800	2.800
Rmerge	0.268	5.356
Number of reflections	20489	3205
<I/σ(I)>	14.6	2
Completeness [%]	100.0	100
Redundancy	26.4	27.3
CC(1/2)	0.998	0.799

Crystallization Conditions

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