4YZZ

Crystal structure of a TRAP transporter solute binding protein (IPR025997) from Bordetella bronchiseptica RB50 (BB0280, TARGET EFI-500035) mixed occupancy dimer, copurified calcium and picolinate bound active site versus apo site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-11
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	64.249, 50.104, 96.556
Unit cell angles	90.00, 104.47, 90.00

Refinement procedure

Resolution	24.198 - 1.300
R-factor	0.14
Rwork	0.139
R-free	0.16300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yic
RMSD bond length	0.008
RMSD bond angle	1.273
Data scaling software	Aimless (0.5.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.420	25.420	1.320
High resolution limit [Å]	1.300	7.120	1.300
Rmerge	0.076	0.029	0.583
Rpim	0.045	0.018	0.358
Total number of observations	526365	2790	19267
Number of reflections	138836
<I/σ(I)>	11.5	31	2.1
Completeness [%]	95.2	87.1	80.6
Redundancy	3.8	3.4	3.3
CC(1/2)	0.998	0.998	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	298	Protein (10 mM HEPES pH 7.5, 5 mM DTT, 1mM CaCl2, 1 mM Picolinic Acid); Reservoir (MCSG2 (E8) 0.1 M CHES pH 9.5, 20 %(w/v) PEG 8000); Cryoprotection (20% diethylene glycol, 80% Reservoir)