13UK

Orf9b homodimer in complex with fragment ZINC000000120508

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	35.657, 65.153, 73.664
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.830 - 1.450
R-factor	0.2102
Rwork	0.208
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.332
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]	48.800	1.480
High resolution limit [Å]	1.450	1.450
Rmerge	0.069	1.436
Rmeas	0.076	1.613
Rpim	0.030	0.713
Total number of observations	175329	3402
Number of reflections	27920	715
<I/σ(I)>	13.5	1
Completeness [%]	90.3
Redundancy	6.3	4.8
CC(1/2)	0.997	0.364

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