7HJ9

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000155614

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, 46.896, 46.531
Unit cell angles	90.00, 103.33, 90.00

Refinement procedure

Resolution	45.280 - 1.560
R-factor	0.1808
Rwork	0.179
R-free	0.22370
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	1.590
High resolution limit [Å]	1.560	8.550	1.560
Rmerge	0.035	0.017	0.378
Rmeas	0.041	0.020	0.469
Rpim	0.023	0.011	0.274
Total number of observations	49836	339	1710
Number of reflections	15579	105	666
<I/σ(I)>	17.4	46.5	2.2
Completeness [%]	98.9	97.3	88.2
Redundancy	3.2	3.2	2.6
CC(1/2)	0.999	1.000	0.871

Crystallization Conditions

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