7HK3

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000053963

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	26.043, 47.183, 46.417
Unit cell angles	90.00, 103.12, 90.00

Refinement procedure

Resolution	45.210 - 1.550
R-factor	0.1821
Rwork	0.180
R-free	0.22660
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]	47.180	47.180	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.029	0.019	0.171
Rmeas	0.035	0.022	0.217
Rpim	0.019	0.012	0.132
Total number of observations	49498	331	1761
Number of reflections	15705	104	742
<I/σ(I)>	22.6	49.2	4.7
Completeness [%]	98.2	93.1	94.5
Redundancy	3.2	3.2	2.4
CC(1/2)	0.999	1.000	0.966

Crystallization Conditions

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