7HJL

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000165667

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	2023-03-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	P 1 21 1
Unit cell lengths	26.205, 47.212, 46.393
Unit cell angles	90.00, 103.43, 90.00

Refinement procedure

Resolution	45.130 - 1.600
R-factor	0.1921
Rwork	0.189
R-free	0.24610
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]	47.210	47.210	1.630
High resolution limit [Å]	1.600	8.770	1.600
Rmerge	0.026	0.012	0.158
Rmeas	0.031	0.014	0.189
Rpim	0.017	0.008	0.103
Total number of observations	45256	323	2165
Number of reflections	14130	98	678
<I/σ(I)>	26.1	58.3	6.2
Completeness [%]	96.7	98.8	93.4
Redundancy	3.2	3.3	3.2
CC(1/2)	0.999	1.000	0.974

Crystallization Conditions

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