7HJV

PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000173360

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	26.018, 47.113, 46.456
Unit cell angles	90.00, 103.07, 90.00

Refinement procedure

Resolution	45.250 - 1.580
R-factor	0.1855
Rwork	0.183
R-free	0.23190
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]	47.110	47.110	1.610
High resolution limit [Å]	1.580	8.660	1.580
Rmerge	0.027	0.012	0.219
Rmeas	0.032	0.014	0.264
Rpim	0.017	0.008	0.145
Total number of observations	48027	330	2122
Number of reflections	14608	99	693
<I/σ(I)>	24.4	63	4.6
Completeness [%]	97.0	97.7	93.6
Redundancy	3.3	3.3	3.1
CC(1/2)	1.000	1.000	0.963

Crystallization Conditions

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