7HJU

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000039132637

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	25.952, 46.979, 46.483
Unit cell angles	90.00, 102.96, 90.00

Refinement procedure

Resolution	45.300 - 1.560
R-factor	0.1835
Rwork	0.181
R-free	0.22970
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	1.590
High resolution limit [Å]	1.560	8.550	1.560
Rmerge	0.031	0.018	0.173
Rmeas	0.038	0.022	0.219
Rpim	0.021	0.012	0.132
Total number of observations	48076	345	1737
Number of reflections	15369	106	706
<I/σ(I)>	20.9	45.1	4.6
Completeness [%]	98.5	99.4	93.1
Redundancy	3.1	3.3	2.5
CC(1/2)	0.999	1.000	0.958

Crystallization Conditions

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