13TT

Orf9b homodimer in complex with fragment ZINC000019015078

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	35.841, 64.791, 73.574
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.790 - 1.870
R-factor	0.2336
Rwork	0.230
R-free	0.28190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.359
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]	48.620	1.910
High resolution limit [Å]	1.870	1.870
Rmerge	0.111	2.227
Rmeas	0.121	2.425
Rpim	0.048	0.949
Total number of observations	93912	5888
Number of reflections	14727	917
<I/σ(I)>	9.9	0.9
Completeness [%]	99.9
Redundancy	6.4	6.4
CC(1/2)	0.998	0.345

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