7HJI

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000404314

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	26.191, 47.213, 46.340
Unit cell angles	90.00, 103.25, 90.00

Refinement procedure

Resolution	45.110 - 1.550
R-factor	0.1855
Rwork	0.183
R-free	0.22560
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]	47.210	47.210	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.030	0.020	0.197
Rmeas	0.037	0.025	0.249
Rpim	0.020	0.014	0.150
Total number of observations	51378	330	1836
Number of reflections	15901	109	747
<I/σ(I)>	20.9	44.4	4.4
Completeness [%]	98.9	96.3	94
Redundancy	3.2	3	2.5
CC(1/2)	0.999	1.000	0.949

Crystallization Conditions

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