13UB

Orf9b homodimer in complex with fragment ZINC000000053963

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	35.857, 64.827, 73.319
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.570 - 1.710
R-factor	0.216
Rwork	0.214
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.256
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]	48.570	1.750
High resolution limit [Å]	1.710	1.710
Rmerge	0.056	2.231
Rmeas	0.061	2.445
Rpim	0.024	0.986
Total number of observations	117935	5468
Number of reflections	18961	927
<I/σ(I)>	14.6	0.6
Completeness [%]	99.7
Redundancy	6.2	5.9
CC(1/2)	0.999	0.307

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