7HJ3

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000002941706

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)	1.11582
Spacegroup name	P 1 21 1
Unit cell lengths	26.336, 47.381, 46.629
Unit cell angles	90.00, 103.78, 90.00

Refinement procedure

Resolution	45.290 - 1.540
R-factor	0.2153
Rwork	0.213
R-free	0.25760
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]	47.380	47.380	1.570
High resolution limit [Å]	1.540	8.440	1.540
Rmerge	0.034	0.018	0.161
Rmeas	0.041	0.022	0.209
Rpim	0.022	0.011	0.130
Total number of observations	51237	360	1647
Number of reflections	16308	110	708
<I/σ(I)>	18	38.6	4.1
Completeness [%]	98.4	96.9	88.5
Redundancy	3.1	3.3	2.3
CC(1/2)	0.999	0.999	0.980

Crystallization Conditions

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