7HJA

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000156865

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)	1.11583
Spacegroup name	P 1 21 1
Unit cell lengths	26.230, 47.164, 46.441
Unit cell angles	90.00, 103.41, 90.00

Refinement procedure

Resolution	45.170 - 1.590
R-factor	0.2605
Rwork	0.257
R-free	0.33260
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]	47.160	47.160	1.620
High resolution limit [Å]	1.590	8.710	1.590
Rmerge	0.081	0.033	0.587
Rmeas	0.098	0.040	0.716
Rpim	0.055	0.023	0.405
Total number of observations	45091	312	1963
Number of reflections	14571	98	702
<I/σ(I)>	8.1	23.1	1.2
Completeness [%]	97.6	95.9	94.8
Redundancy	3.1	3.2	2.8
CC(1/2)	0.996	0.999	0.715

Crystallization Conditions

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