7HJT

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000098208711

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	26.122, 47.008, 46.404
Unit cell angles	90.00, 103.12, 90.00

Refinement procedure

Resolution	45.190 - 1.580
R-factor	0.1844
Rwork	0.182
R-free	0.23420
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]	47.010	47.010	1.610
High resolution limit [Å]	1.580	8.660	1.580
Rmerge	0.034	0.016	0.320
Rmeas	0.041	0.019	0.387
Rpim	0.022	0.010	0.215
Total number of observations	48317	335	2023
Number of reflections	14803	101	668
<I/σ(I)>	19.9	55.7	3.1
Completeness [%]	98.0	98.3	92.4
Redundancy	3.3	3.3	3
CC(1/2)	0.999	1.000	0.926

Crystallization Conditions

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