7HJF

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000012370416

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	26.096, 47.246, 46.391
Unit cell angles	90.00, 103.04, 90.00

Refinement procedure

Resolution	45.200 - 1.580
R-factor	0.1895
Rwork	0.187
R-free	0.24370
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]	47.250	47.250	1.610
High resolution limit [Å]	1.580	8.660	1.580
Rmerge	0.036	0.018	0.364
Rmeas	0.043	0.021	0.443
Rpim	0.023	0.011	0.249
Total number of observations	48514	345	2006
Number of reflections	14899	102	692
<I/σ(I)>	17.7	49.3	2.7
Completeness [%]	98.3	99.4	93.6
Redundancy	3.3	3.4	2.9
CC(1/2)	0.999	1.000	0.890

Crystallization Conditions

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