7HJM

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000163774

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	2023-03-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	P 1 21 1
Unit cell lengths	26.012, 47.046, 46.449
Unit cell angles	90.00, 103.00, 90.00

Refinement procedure

Resolution	32.620 - 1.550
R-factor	0.1782
Rwork	0.176
R-free	0.22060
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]	47.050	47.050	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.023	0.017	0.134
Rmeas	0.027	0.021	0.170
Rpim	0.015	0.011	0.102
Total number of observations	50321	348	1711
Number of reflections	15773	107	715
<I/σ(I)>	28.4	62.3	5.8
Completeness [%]	99.0	96.8	91.8
Redundancy	3.2	3.3	2.4
CC(1/2)	1.000	1.000	0.982

Crystallization Conditions

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