7HJ0

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000006657973

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	26.150, 47.198, 46.387
Unit cell angles	90.00, 103.24, 90.00

Refinement procedure

Resolution	25.460 - 1.390
R-factor	0.2108
Rwork	0.208
R-free	0.25500
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]	45.150	45.150	1.410
High resolution limit [Å]	1.390	7.610	1.390
Rmerge	0.072	0.046	2.189
Rmeas	0.087	0.055	2.611
Rpim	0.047	0.028	1.402
Total number of observations	71235	492	3428
Number of reflections	21369	148	1026
<I/σ(I)>	8.1	26.1	0.7
Completeness [%]	96.4	98.8	95.9
Redundancy	3.3	3.3	3.3
CC(1/2)	0.997	0.999	0.336

Crystallization Conditions

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