7HK2

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000034687

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	27.177, 47.340, 46.691
Unit cell angles	90.00, 104.42, 90.00

Refinement procedure

Resolution	45.220 - 1.550
R-factor	0.2394
Rwork	0.237
R-free	0.29060
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]	47.340	47.340	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.052	0.036	0.643
Rmeas	0.063	0.045	0.818
Rpim	0.034	0.025	0.495
Total number of observations	53169	342	1773
Number of reflections	16629	110	762
<I/σ(I)>	10.3	27.7	1.4
Completeness [%]	99.1	93.9	92.7
Redundancy	3.2	3.1	2.3
CC(1/2)	0.997	0.996	0.780

Crystallization Conditions

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