7HJJ

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000158815

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	26.193, 47.741, 46.176
Unit cell angles	90.00, 103.61, 90.00

Refinement procedure

Resolution	44.880 - 1.590
R-factor	0.2031
Rwork	0.201
R-free	0.24320
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]	47.740	47.740	1.620
High resolution limit [Å]	1.590	8.710	1.590
Rmerge	0.034	0.020	0.196
Rmeas	0.040	0.023	0.236
Rpim	0.022	0.012	0.129
Total number of observations	47891	340	2149
Number of reflections	14509	102	684
<I/σ(I)>	21.5	46.9	5.3
Completeness [%]	96.9	99.4	93.2
Redundancy	3.3	3.3	3.1
CC(1/2)	0.999	0.999	0.958

Crystallization Conditions

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