7HJ6

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000004271832

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	26.301, 47.278, 46.588
Unit cell angles	90.00, 103.56, 90.00

Refinement procedure

Resolution	45.290 - 1.580
R-factor	0.2213
Rwork	0.218
R-free	0.29020
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]	47.280	47.280	1.610
High resolution limit [Å]	1.580	8.650	1.580
Rmerge	0.105	0.058	0.820
Rmeas	0.130	0.072	1.048
Rpim	0.076	0.042	0.643
Total number of observations	40701	274	1657
Number of reflections	14953	98	730
<I/σ(I)>	6	18.3	0.9
Completeness [%]	97.6	94.3	96
Redundancy	2.7	2.8	2.3
CC(1/2)	0.990	0.992	0.588

Crystallization Conditions

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