9N23

Crystal structure of cIAP1-BIR3 with XB2 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	2023-10-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	30.252, 68.386, 124.224
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.420 - 1.800
R-factor	0.1946
Rwork	0.193
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.042
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]	41.410	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.327	5.520
Rmeas	0.340	5.742
Rpim	0.093	1.571
Number of reflections	24833	1423
<I/σ(I)>	9	1.3
Completeness [%]	100.0	100
Redundancy	13.2	13.2
CC(1/2)	0.997	0.512

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