7HJG

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000001394131

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	26.167, 47.229, 46.314
Unit cell angles	90.00, 103.32, 90.00

Refinement procedure

Resolution	45.070 - 1.570
R-factor	0.2059
Rwork	0.203
R-free	0.26440
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]	47.230	47.230	1.600
High resolution limit [Å]	1.570	8.600	1.570
Rmerge	0.065	0.016	1.600
Rmeas	0.078	0.019	1.939
Rpim	0.042	0.010	1.081
Total number of observations	49657	332	2104
Number of reflections	15089	102	716
<I/σ(I)>	11	47.5	0.7
Completeness [%]	97.7	97.2	93.6
Redundancy	3.3	3.3	2.9
CC(1/2)	0.999	1.000	0.321

Crystallization Conditions

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