8D3N

Crystal structure of human Apoptosis-Inducing Factor (AIF) complexed with 7-chloroquinolin-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	2020-07-31
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1158
Spacegroup name	P 21 21 21
Unit cell lengths	91.317, 115.223, 122.479
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.920 - 2.250
R-factor	0.208
Rwork	0.206
R-free	0.23660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bv6
RMSD bond length	0.002
RMSD bond angle	0.562
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]	122.480	2.310
High resolution limit [Å]	2.250	2.250
Rmerge	0.119	1.395
Rmeas	0.126	1.478
Rpim	0.042	0.483
Number of reflections	61990	4523
<I/σ(I)>	12.9	1.6
Completeness [%]	99.9	100
Redundancy	8.9	9.1
CC(1/2)	0.999	0.702

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	0.1 M Tris, pH 8.5, 0.38 M Li2SO4, 21% PEG3350, 1 mM 7-chloroquinolin-4-amine