13TX

Orf9b homodimer in complex with fragment ZINC000000107891

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	35.919, 64.488, 73.547
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.770 - 1.370
R-factor	0.2194
Rwork	0.218
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.246
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]	48.490	1.400
High resolution limit [Å]	1.370	1.370
Rmerge	0.038	1.982
Rmeas	0.042	2.179
Rpim	0.017	0.887
Total number of observations	228876	8966
Number of reflections	35389	1603
<I/σ(I)>	19.4	0.8
Completeness [%]	97.5
Redundancy	6.5	5.6
CC(1/2)	0.999	0.342

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