7HJO

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000020269197

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	2023-03-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	P 1 21 1
Unit cell lengths	26.285, 47.316, 46.410
Unit cell angles	90.00, 103.98, 90.00

Refinement procedure

Resolution	45.040 - 1.560
R-factor	0.2
Rwork	0.197
R-free	0.24970
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]	47.320	47.320	1.590
High resolution limit [Å]	1.560	8.550	1.560
Rmerge	0.023	0.015	0.114
Rmeas	0.028	0.019	0.143
Rpim	0.015	0.010	0.084
Total number of observations	50013	342	1852
Number of reflections	15618	105	724
<I/σ(I)>	29.4	63.7	6.8
Completeness [%]	98.8	95.7	93.5
Redundancy	3.2	3.3	2.6
CC(1/2)	1.000	1.000	0.982

Crystallization Conditions

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