7HJH

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000159056

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	26.117, 47.089, 46.431
Unit cell angles	90.00, 103.06, 90.00

Refinement procedure

Resolution	45.230 - 1.550
R-factor	0.1944
Rwork	0.191
R-free	0.25730
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]	47.090	47.090	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.026	0.016	0.182
Rmeas	0.031	0.019	0.231
Rpim	0.017	0.010	0.140
Total number of observations	50142	359	1728
Number of reflections	15833	109	718
<I/σ(I)>	23.6	55.5	4.1
Completeness [%]	98.9	98.9	90.6
Redundancy	3.2	3.3	2.4
CC(1/2)	0.999	1.000	0.970

Crystallization Conditions

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