7HJQ

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000017744334

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	26.145, 47.261, 46.401
Unit cell angles	90.00, 103.14, 90.00

Refinement procedure

Resolution	45.190 - 1.580
R-factor	0.187
Rwork	0.184
R-free	0.24180
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]	47.260	47.260	1.610
High resolution limit [Å]	1.580	8.650	1.580
Rmerge	0.042	0.021	0.511
Rmeas	0.050	0.025	0.623
Rpim	0.027	0.014	0.352
Total number of observations	48625	329	1996
Number of reflections	15108	100	719
<I/σ(I)>	16.3	44.7	2.3
Completeness [%]	99.5	96.6	97.6
Redundancy	3.2	3.3	2.8
CC(1/2)	0.999	0.999	0.833

Crystallization Conditions

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