7HJ8

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000270975

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)	1.11583
Spacegroup name	P 1 21 1
Unit cell lengths	26.235, 46.904, 46.518
Unit cell angles	90.00, 103.43, 90.00

Refinement procedure

Resolution	45.250 - 1.590
R-factor	0.2365
Rwork	0.233
R-free	0.29940
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]	46.900	46.900	1.620
High resolution limit [Å]	1.590	8.710	1.590
Rmerge	0.040	0.023	0.332
Rmeas	0.048	0.028	0.401
Rpim	0.026	0.015	0.222
Total number of observations	46365	316	2019
Number of reflections	14162	99	660
<I/σ(I)>	15.9	37.5	3
Completeness [%]	95.5	97.1	90.2
Redundancy	3.3	3.2	3.1
CC(1/2)	0.999	1.000	0.905

Crystallization Conditions

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