7HJE

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000002567980

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	2023-03-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	P 1 21 1
Unit cell lengths	26.045, 47.136, 46.473
Unit cell angles	90.00, 103.00, 90.00

Refinement procedure

Resolution	45.280 - 1.590
R-factor	0.1818
Rwork	0.179
R-free	0.23040
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]	47.140	47.140	1.620
High resolution limit [Å]	1.590	8.710	1.590
Rmerge	0.034	0.019	0.273
Rmeas	0.041	0.024	0.330
Rpim	0.022	0.013	0.183
Total number of observations	47530	329	2171
Number of reflections	14718	100	730
<I/σ(I)>	20.4	52.7	3.6
Completeness [%]	99.1	99.4	97
Redundancy	3.2	3.3	3
CC(1/2)	0.999	0.999	0.934

Crystallization Conditions

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