7HJY

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000389796

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	2023-03-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	P 1 21 1
Unit cell lengths	26.345, 47.283, 46.445
Unit cell angles	90.00, 103.79, 90.00

Refinement procedure

Resolution	32.640 - 1.580
R-factor	0.1921
Rwork	0.190
R-free	0.22420
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]	47.280	47.280	1.610
High resolution limit [Å]	1.580	8.660	1.580
Rmerge	0.027	0.016	0.201
Rmeas	0.033	0.020	0.245
Rpim	0.018	0.012	0.137
Total number of observations	48845	331	2082
Number of reflections	14984	102	702
<I/σ(I)>	24.9	59	5
Completeness [%]	98.0	97.7	93.3
Redundancy	3.3	3.2	3
CC(1/2)	0.999	0.999	0.950

Crystallization Conditions

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