13UI

Orf9b homodimer in complex with fragment ZINC000008615114

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	35.831, 64.764, 73.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.920 - 1.620
R-factor	0.2195
Rwork	0.217
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.370
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]	48.690	1.650
High resolution limit [Å]	1.620	1.620
Rmerge	0.065	1.746
Rmeas	0.071	1.903
Rpim	0.028	0.746
Total number of observations	142031	6568
Number of reflections	22408	1045
<I/σ(I)>	12.5	0.9
Completeness [%]	99.8
Redundancy	6.3	6.3
CC(1/2)	0.998	0.413

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