8D3J

Crystal structure of human Apoptosis-Inducing Factor (AIF) complexed with 6-fluoro-2-methylquinolin-4-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1158
Spacegroup name	P 21 21 21
Unit cell lengths	91.466, 115.320, 123.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	84.440 - 2.400
R-factor	0.1932
Rwork	0.192
R-free	0.21440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bv6
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]	123.970	2.470
High resolution limit [Å]	2.400	2.400
Rmerge	0.075	0.723
Rmeas	0.079	0.764
Rpim	0.024	0.243
Number of reflections	51935	4431
<I/σ(I)>	21.7	3.3
Completeness [%]	99.9
Redundancy	10.3
CC(1/2)	0.999	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	0.1 M Tris, pH 8.5, 0.34-0.38 M Li2SO4, 25-26% PEG3350