7T25

OspA-Fab 319-44 complex structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	254.208, 44.117, 143.219
Unit cell angles	90.00, 101.23, 90.00

Refinement procedure

Resolution	46.949 - 2.250
R-factor	0.1933
Rwork	0.191
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zd3 1fj1
RMSD bond length	0.004
RMSD bond angle	0.694
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.290
High resolution limit [Å]	2.250	6.100	2.250
Rmerge	0.132	0.063	0.796
Rmeas	0.152	0.071	0.932
Rpim	0.074	0.031	0.472
Total number of observations	307815
Number of reflections	74086	4063	3646
<I/σ(I)>	6
Completeness [%]	96.4	99.5	95.3
Redundancy	4.2	5.1	3.8
CC(1/2)		0.996	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	200 mM ammonium iodide and 20% PEG 3350