7HJZ

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000016697555

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	2023-03-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	P 1 21 1
Unit cell lengths	26.550, 47.129, 46.553
Unit cell angles	90.00, 103.84, 90.00

Refinement procedure

Resolution	45.200 - 1.600
R-factor	0.1745
Rwork	0.172
R-free	0.21380
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]	47.130	47.130	1.630
High resolution limit [Å]	1.600	8.770	1.600
Rmerge	0.035	0.023	0.136
Rmeas	0.042	0.028	0.162
Rpim	0.023	0.015	0.087
Total number of observations	46344	312	2110
Number of reflections	14121	98	643
<I/σ(I)>	18.5	33.4	5.7
Completeness [%]	95.5	95.9	90.1
Redundancy	3.3	3.2	3.3
CC(1/2)	0.999	0.999	0.985

Crystallization Conditions

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