7HK1

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000107891

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	26.240, 46.982, 46.527
Unit cell angles	90.00, 103.26, 90.00

Refinement procedure

Resolution	45.290 - 1.550
R-factor	0.1838
Rwork	0.181
R-free	0.22750
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]	46.980	46.980	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.030	0.020	0.181
Rmeas	0.036	0.024	0.231
Rpim	0.020	0.013	0.140
Total number of observations	50783	361	1720
Number of reflections	15917	112	725
<I/σ(I)>	20.9	46.2	4.1
Completeness [%]	99.1	99.5	93
Redundancy	3.2	3.2	2.4
CC(1/2)	0.999	0.999	0.974

Crystallization Conditions

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