7HJS

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000109930

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	26.459, 47.491, 46.527
Unit cell angles	90.00, 103.84, 90.00

Refinement procedure

Resolution	45.180 - 1.570
R-factor	0.1986
Rwork	0.197
R-free	0.23250
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]	47.490	47.490	1.600
High resolution limit [Å]	1.570	8.600	1.570
Rmerge	0.050	0.021	0.779
Rmeas	0.060	0.026	0.963
Rpim	0.032	0.014	0.558
Total number of observations	50656	343	1904
Number of reflections	15634	107	722
<I/σ(I)>	12.5	42.6	1.1
Completeness [%]	99.3	97.3	93.9
Redundancy	3.2	3.2	2.6
CC(1/2)	0.999	0.999	0.692

Crystallization Conditions

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