7HJW

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000002571408

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	26.340, 47.368, 46.297
Unit cell angles	90.00, 103.43, 90.00

Refinement procedure

Resolution	45.030 - 1.580
R-factor	0.1872
Rwork	0.185
R-free	0.23000
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]	47.370	47.370	1.610
High resolution limit [Å]	1.580	8.650	1.580
Rmerge	0.037	0.017	0.363
Rmeas	0.044	0.020	0.442
Rpim	0.024	0.011	0.249
Total number of observations	49975	329	2193
Number of reflections	15187	103	741
<I/σ(I)>	17.6	50.6	2.6
Completeness [%]	99.3	98.3	98.4
Redundancy	3.3	3.2	3
CC(1/2)	0.999	1.000	0.892

Crystallization Conditions

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