8D3E

Crystal structure of human Apoptosis-Inducing Factor (AIF) W196A mutant complexed with 6-fluoroquinolin-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	2021-10-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	90.786, 114.330, 120.066
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.340 - 2.380
R-factor	0.1816
Rwork	0.180
R-free	0.21180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kvh
RMSD bond length	0.002
RMSD bond angle	0.511
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]	29.340	2.460
High resolution limit [Å]	2.380	2.380
Rmerge	0.103	0.728
Rmeas	0.108	0.765
Rpim	0.033	0.232
Number of reflections	50201	4275
<I/σ(I)>	16.1	3.3
Completeness [%]	99.3	93
Redundancy	10.6	10.5
CC(1/2)	0.999	0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.1 M HEPES, pH 7-8, 0.3 M Na2SO4, 16-18% PEG3350