13UG

Orf9b homodimer in complex with fragment ZINC000004787230

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	35.717, 64.690, 73.584
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.790 - 1.770
R-factor	0.2109
Rwork	0.208
R-free	0.24790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.187
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]	48.580	1.810
High resolution limit [Å]	1.770	1.770
Rmerge	0.045	0.764
Rmeas	0.049	0.978
Rpim	0.020	0.599
Total number of observations	89336	863
Number of reflections	15450	421
<I/σ(I)>	19.5	0.8
Completeness [%]	90.0
Redundancy	5.8	2
CC(1/2)	0.999	0.403

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