13TS

Orf9b homodimer in complex with fragment ZINC000000164504

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	35.693, 64.895, 73.549
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.770 - 1.430
R-factor	0.212
Rwork	0.210
R-free	0.23370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.275
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]	48.660	1.460
High resolution limit [Å]	1.430	1.430
Rmerge	0.045	2.132
Rmeas	0.049	2.326
Rpim	0.020	0.920
Total number of observations	205535	9571
Number of reflections	32289	1538
<I/σ(I)>	16.8	0.8
Completeness [%]	99.9
Redundancy	6.4	6.2
CC(1/2)	0.999	0.316

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