7SH3

Crystal Structure of a VirB8-like Protein of Type IV Secretion System from Rickettsia typhi in Complex with a Synthetic VirB8 Miniprotein Binder

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-04-15
Detector	RAYONIX MX-300
Wavelength(s)	0.9787
Spacegroup name	I 21 21 21
Unit cell lengths	57.260, 71.480, 155.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.690 - 3.000
R-factor	0.2453
Rwork	0.238
R-free	0.30610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o3v
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev-4274)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.690	44.690	3.080
High resolution limit [Å]	3.000	13.420	3.000
Rmerge	0.074	0.024	0.677
Rmeas	0.082	0.028	0.740
Total number of observations	39344
Number of reflections	6672	91	483
<I/σ(I)>	13.47	36.89	2.52
Completeness [%]	99.8	92.9	99.8
Redundancy	5.897	4.571	6.095
CC(1/2)	0.999	0.999	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	287	RityA.18390.a.B2 + SycoA.20508.e.PG1 [Barcode: 320527g9, PuckID: oce7-3, Cryo: 15% EG, Concentration: 9.9 mg/mL] 100mM Sodium acetate/Hydrochloric acid pH 4.6, 25% (w/v) PEG 4000, 200mM Ammonium sulfate