8D3I

Crystal structure of human Apoptosis-Inducing Factor (AIF) W196A mutant complexed with quinolin-4-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	91.062, 114.973, 122.032
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.490 - 2.650
R-factor	0.2149
Rwork	0.213
R-free	0.24320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kvh
RMSD bond length	0.002
RMSD bond angle	0.510
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.490	2.770
High resolution limit [Å]	2.650	2.650
Rmerge	0.129	0.925
Rmeas	0.135	0.969
Rpim	0.040	0.287
Number of reflections	37931	4578
<I/σ(I)>	15.4	2.6
Completeness [%]	99.9
Redundancy	11
CC(1/2)	0.998	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.1 M Tris, pH 8.5, 0.32 M Na2SO4, 18% PEG3350