7HJD

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000164504

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	2023-03-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	P 1 21 1
Unit cell lengths	26.121, 47.274, 46.376
Unit cell angles	90.00, 103.16, 90.00

Refinement procedure

Resolution	45.160 - 1.580
R-factor	0.2173
Rwork	0.214
R-free	0.27790
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]	47.270	47.270	1.610
High resolution limit [Å]	1.580	8.660	1.580
Rmerge	0.038	0.015	0.440
Rmeas	0.046	0.018	0.535
Rpim	0.025	0.010	0.300
Total number of observations	48883	333	2138
Number of reflections	15060	101	727
<I/σ(I)>	16.9	51.5	2.2
Completeness [%]	99.4	98.3	98.1
Redundancy	3.2	3.3	2.9
CC(1/2)	0.999	1.000	0.850

Crystallization Conditions

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