8VDX

Crystal structure of bacterial extracellular solute-binding protein from Bordetella bronchiseptica RB50

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-04
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9789
Spacegroup name	P 21 21 21
Unit cell lengths	55.677, 105.270, 199.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.550 - 1.550
R-factor	0.1677
Rwork	0.167
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.589
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.580
High resolution limit [Å]	1.550	4.210	1.550
Rmerge	0.120	0.033	1.002
Rmeas	0.131	0.036	1.120
Rpim	0.052	0.014	0.487
Total number of observations	1064967
Number of reflections	170529	9002	8234
<I/σ(I)>	6.9
Completeness [%]	99.5	98.7	98.2
Redundancy	6.2	6.3	4.9
CC(1/2)	0.993	0.997	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.17 M Ammonium Acetate, 0.085 M Sodium Acetate pH 4.6, PEG 4000, Glycerol