8D3K

Crystal structure of human Apoptosis-Inducing Factor (AIF) complexed with 8-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	2019-09-11
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1159
Spacegroup name	P 21 21 21
Unit cell lengths	91.389, 115.024, 124.121
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.550 - 2.300
R-factor	0.1909
Rwork	0.189
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bv6
RMSD bond length	0.003
RMSD bond angle	0.599
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]	124.120	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.076	0.707
Rmeas	0.079	0.735
Rpim	0.022	0.199
Number of reflections	58766	4468
<I/σ(I)>	21.6	3.5
Completeness [%]	99.9	99.8
Redundancy	13.2	13.4
CC(1/2)	0.999	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	0.1 M Tris, pH 8.5, 0.36 M Li2SO4, 25-26% PEG3350