7HIZ

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000008579298

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	26.380, 47.236, 46.479
Unit cell angles	90.00, 103.53, 90.00

Refinement procedure

Resolution	25.650 - 1.300
R-factor	0.212
Rwork	0.210
R-free	0.24750
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]	47.240	47.240	1.320
High resolution limit [Å]	1.300	7.000	1.300
Rmerge	0.050	0.025	2.331
Rmeas	0.060	0.031	2.806
Rpim	0.033	0.019	1.535
Total number of observations	87332	599	4380
Number of reflections	26458	180	1371
<I/σ(I)>	10.4	43.4	0.5
Completeness [%]	96.7	92.4	96.2
Redundancy	3.3	3.3	3.2
CC(1/2)	0.994	0.988	0.301

Crystallization Conditions

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