7JWG

OspA-Fab 221-7 complex structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2018-09-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	173.383, 99.263, 121.616
Unit cell angles	90.00, 103.49, 90.00

Refinement procedure

Resolution	48.906 - 3.050
R-factor	0.2705
Rwork	0.269
R-free	0.30560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hwb
RMSD bond length	0.003
RMSD bond angle	0.881
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	3.100
High resolution limit [Å]	3.050	8.270	3.050
Rmerge	0.166	0.030	2.002
Rmeas	0.193	0.035	2.326
Rpim	0.099	0.018	1.182
Total number of observations	143795
Number of reflections	38023	1961	1890
<I/σ(I)>	3.7
Completeness [%]	99.2	99.5	98.6
Redundancy	3.8	3.7	3.8
CC(1/2)		0.999	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	100 mM NaCacodylate pH 6.5, 5% PEG 8K, and 40% MPD