7HJ5

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000001612349

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	26.083, 46.964, 46.499
Unit cell angles	90.00, 103.07, 90.00

Refinement procedure

Resolution	45.290 - 1.550
R-factor	0.1729
Rwork	0.171
R-free	0.21220
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]	46.960	46.960	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.021	0.014	0.071
Rmeas	0.025	0.017	0.090
Rpim	0.013	0.009	0.055
Total number of observations	49666	343	1677
Number of reflections	15690	106	703
<I/σ(I)>	31.6	55.6	9.4
Completeness [%]	98.2	95.7	89.5
Redundancy	3.2	3.2	2.4
CC(1/2)	1.000	1.000	0.994

Crystallization Conditions

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