7HJC

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000004219237

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	26.212, 46.969, 46.625
Unit cell angles	90.00, 103.65, 90.00

Refinement procedure

Resolution	45.310 - 1.600
R-factor	0.191
Rwork	0.188
R-free	0.24380
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]	46.970	46.970	1.630
High resolution limit [Å]	1.600	8.770	1.600
Rmerge	0.033	0.022	0.197
Rmeas	0.039	0.027	0.236
Rpim	0.022	0.014	0.129
Total number of observations	44172	319	2082
Number of reflections	13961	98	659
<I/σ(I)>	19.9	46	4.4
Completeness [%]	95.6	99.4	89.4
Redundancy	3.2	3.3	3.2
CC(1/2)	0.999	0.999	0.970

Crystallization Conditions

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