13TE

Orf9b homodimer in complex with fragment ZINC000000164607

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	2023-10-21
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.116
Spacegroup name	P 21 21 21
Unit cell lengths	35.702, 64.815, 73.502
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.410 - 1.700
R-factor	0.2191
Rwork	0.216
R-free	0.25710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.306
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.610	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.051	2.115
Rmeas	0.056	2.307
Rpim	0.022	0.906
Total number of observations	122250	5816
Number of reflections	18822	925
<I/σ(I)>	15.9	0.8
Completeness [%]	97.4
Redundancy	6.5	6.3
CC(1/2)	0.999	0.363

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	10% PEG3350, 10% PEG1000, 10% MPD, 0.15M Ethylene Glycol, 0.1M MES pH 6.5, 0.1M Imidazole pH 6.5