7HJK

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000002583439

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	26.087, 47.108, 46.606
Unit cell angles	90.00, 103.19, 90.00

Refinement procedure

Resolution	45.380 - 1.560
R-factor	0.1855
Rwork	0.183
R-free	0.23110
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]	47.110	47.110	1.590
High resolution limit [Å]	1.560	8.550	1.560
Rmerge	0.031	0.014	0.214
Rmeas	0.037	0.017	0.267
Rpim	0.020	0.009	0.157
Total number of observations	48259	343	1737
Number of reflections	15519	105	683
<I/σ(I)>	18.9	43.1	3.1
Completeness [%]	98.6	98.3	88.7
Redundancy	3.1	3.3	2.5
CC(1/2)	0.999	1.000	0.948

Crystallization Conditions

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