13UC

Orf9b homodimer in complex with fragment ZINC000038866729

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	35.708, 65.101, 73.658
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.830 - 1.440
R-factor	0.2196
Rwork	0.218
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.270
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	1.470
High resolution limit [Å]	1.440	1.440
Rmerge	0.061	1.526
Rmeas	0.067	1.778
Rpim	0.027	0.891
Total number of observations	173288	3202
Number of reflections	29558	892
<I/σ(I)>	14.2	1
Completeness [%]	93.6
Redundancy	5.9	3.6
CC(1/2)	0.997	0.330

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