7HJN

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000077278

This is a non-PDB format compatible entry.

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	26.092, 47.169, 46.385
Unit cell angles	90.00, 103.05, 90.00

Refinement procedure

Resolution	45.190 - 1.950
R-factor	0.1607
Rwork	0.157
R-free	0.23130
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]	47.170	47.170	2.000
High resolution limit [Å]	1.950	8.960	1.950
Rmerge	0.032	0.023	0.087
Rmeas	0.039	0.028	0.104
Rpim	0.021	0.015	0.056
Total number of observations	25185	297	1845
Number of reflections	7930	91	576
<I/σ(I)>	25.3	41.4	10
Completeness [%]	98.4	98.1	96.9
Redundancy	3.2	3.3	3.2
CC(1/2)	0.999	1.000	0.992

Crystallization Conditions

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