7HJ4

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000162015

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	2023-03-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	P 1 21 1
Unit cell lengths	25.978, 46.977, 46.360
Unit cell angles	90.00, 102.95, 90.00

Refinement procedure

Resolution	45.180 - 1.570
R-factor	0.1914
Rwork	0.189
R-free	0.24760
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.980	46.980	1.600
High resolution limit [Å]	1.570	8.600	1.570
Rmerge	0.056	0.039	0.469
Rmeas	0.067	0.047	0.581
Rpim	0.037	0.026	0.338
Total number of observations	47787	335	1818
Number of reflections	15073	103	701
<I/σ(I)>	11.2	27.7	1.8
Completeness [%]	98.6	98.3	92.1
Redundancy	3.2	3.3	2.6
CC(1/2)	0.997	0.999	0.783

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	292	220 mM sodium malonate, 22% PEG 3350