7HJ1

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000084843283

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	26.452, 47.355, 46.404
Unit cell angles	90.00, 103.63, 90.00

Refinement procedure

Resolution	45.100 - 1.550
R-factor	0.2062
Rwork	0.204
R-free	0.24220
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]	47.350	47.350	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.031	0.017	0.214
Rmeas	0.037	0.020	0.277
Rpim	0.020	0.011	0.174
Total number of observations	50188	367	1499
Number of reflections	15935	113	687
<I/σ(I)>	20.3	44	3.8
Completeness [%]	98.0	99.5	87.7
Redundancy	3.1	3.2	2.2
CC(1/2)	0.999	1.000	0.947

Crystallization Conditions

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