7HJ7

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000403990

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	2023-03-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	P 1 21 1
Unit cell lengths	26.426, 47.452, 46.641
Unit cell angles	90.00, 103.82, 90.00

Refinement procedure

Resolution	45.290 - 1.600
R-factor	0.1984
Rwork	0.196
R-free	0.25020
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]	47.450	47.450	1.630
High resolution limit [Å]	1.600	8.770	1.600
Rmerge	0.036	0.019	0.340
Rmeas	0.043	0.023	0.408
Rpim	0.023	0.012	0.223
Total number of observations	47259	328	2214
Number of reflections	14762	100	710
<I/σ(I)>	16.1	38.7	2.9
Completeness [%]	99.3	98.2	96.9
Redundancy	3.2	3.3	3.1
CC(1/2)	0.999	1.000	0.940

Crystallization Conditions

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