7HJB

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000154564

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	26.105, 47.159, 46.384
Unit cell angles	90.00, 103.06, 90.00

Refinement procedure

Resolution	45.180 - 1.580
R-factor	0.1877
Rwork	0.185
R-free	0.23770
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]	47.160	47.160	1.610
High resolution limit [Å]	1.580	8.650	1.580
Rmerge	0.026	0.011	0.181
Rmeas	0.032	0.014	0.220
Rpim	0.017	0.007	0.124
Total number of observations	48354	338	2086
Number of reflections	14853	102	702
<I/σ(I)>	23.5	54.2	4.9
Completeness [%]	98.1	99.4	95.2
Redundancy	3.3	3.3	3
CC(1/2)	1.000	1.000	0.974

Crystallization Conditions

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