7HJP

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000037405164

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	26.058, 47.046, 46.355
Unit cell angles	90.00, 103.20, 90.00

Refinement procedure

Resolution	45.130 - 1.600
R-factor	0.1939
Rwork	0.191
R-free	0.25150
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]	47.050	47.050	1.630
High resolution limit [Å]	1.600	8.780	1.600
Rmerge	0.044	0.025	0.344
Rmeas	0.054	0.030	0.432
Rpim	0.030	0.016	0.258
Total number of observations	40030	324	1590
Number of reflections	14086	98	676
<I/σ(I)>	13.4	36.1	1.9
Completeness [%]	97.6	99.4	92
Redundancy	2.8	3.3	2.4
CC(1/2)	0.999	1.000	0.853

Crystallization Conditions

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