13TJ

Orf9b homodimer in complex with fragment ZINC000000158540

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	35.768, 65.036, 73.522
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.760 - 2.300
R-factor	0.2238
Rwork	0.220
R-free	0.26610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.643
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]	48.710	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.053	0.381
Rmeas	0.058	0.416
Rpim	0.023	0.163
Total number of observations	50437	4940
Number of reflections	8071	785
<I/σ(I)>	20.8	4.3
Completeness [%]	99.8
Redundancy	6.2	6.3
CC(1/2)	0.999	0.947

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