7UIJ

Structural studies of B5-OspC complex

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	2021-06-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 2 21 21
Unit cell lengths	54.729, 139.858, 205.669
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.469 - 2.701
R-factor	0.2065
Rwork	0.204
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ki5 3rkd 1ggq
RMSD bond length	0.005
RMSD bond angle	0.783
Data reduction software	HKL-2000
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	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge	0.083	0.033	1.448
Rmeas	0.093	0.037	1.612
Rpim	0.040	0.016	0.698
Total number of observations	230675
Number of reflections	44184	2442	2177
<I/σ(I)>	6.8
Completeness [%]	99.6	99.7	99.6
Redundancy	5.2	5.5	5.1
CC(1/2)		0.999	0.495

Crystallization Conditions

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