7HIY

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000058111

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	26.277, 47.527, 46.452
Unit cell angles	90.00, 103.10, 90.00

Refinement procedure

Resolution	45.240 - 1.430
R-factor	0.2045
Rwork	0.202
R-free	0.24640
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]	47.530	47.530	1.460
High resolution limit [Å]	1.430	7.700	1.430
Rmerge	0.052	0.022	1.412
Rmeas	0.063	0.027	1.760
Rpim	0.034	0.015	1.028
Total number of observations	67203	464	2622
Number of reflections	20123	143	964
<I/σ(I)>	9.2	27.5	0.6
Completeness [%]	97.3	97.2	90.9
Redundancy	3.3	3.2	2.7
CC(1/2)	0.999	1.000	0.318

Crystallization Conditions

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