7HJ2

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000388063

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	2023-03-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11582
Spacegroup name	P 1 21 1
Unit cell lengths	26.250, 47.179, 46.442
Unit cell angles	90.00, 103.40, 90.00

Refinement procedure

Resolution	45.180 - 1.550
R-factor	0.1941
Rwork	0.192
R-free	0.24240
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]	47.180	47.180	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.032	0.015	0.252
Rmeas	0.039	0.018	0.323
Rpim	0.021	0.009	0.198
Total number of observations	49937	358	1676
Number of reflections	15969	111	729
<I/σ(I)>	18.8	42.8	2.9
Completeness [%]	99.1	99	92.8
Redundancy	3.1	3.2	2.3
CC(1/2)	0.999	1.000	0.917

Crystallization Conditions

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