13TO

Orf9b homodimer in complex with fragment ZINC000084843283

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	35.688, 65.057, 73.712
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.780 - 1.400
R-factor	0.2109
Rwork	0.209
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.549
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]	48.780	1.430
High resolution limit [Å]	1.400	1.400
Rmerge	0.037	2.187
Rmeas	0.041	2.389
Rpim	0.016	0.949
Total number of observations	216669	10537
Number of reflections	34416	1694
<I/σ(I)>	18.7	0.7
Completeness [%]	99.9
Redundancy	6.3	6.2
CC(1/2)	1.000	0.360

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