7HK0

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000004774482

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	2023-03-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	P 1 21 1
Unit cell lengths	26.062, 47.196, 46.467
Unit cell angles	90.00, 103.09, 90.00

Refinement procedure

Resolution	45.260 - 1.590
R-factor	0.1787
Rwork	0.176
R-free	0.22990
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]	47.200	47.200	1.620
High resolution limit [Å]	1.590	8.720	1.590
Rmerge	0.026	0.018	0.158
Rmeas	0.031	0.021	0.190
Rpim	0.017	0.011	0.105
Total number of observations	47583	320	2215
Number of reflections	14528	98	707
<I/σ(I)>	26.1	58	6
Completeness [%]	98.0	97.1	95.1
Redundancy	3.3	3.3	3.1
CC(1/2)	0.999	1.000	0.978

Crystallization Conditions

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