4YIC

CRYSTAL STRUCTURE OF A TRAP TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM BORDETELLA BRONCHISEPTICA RB50 (BB0280, TARGET EFI-500035) WITH BOUND PICOLINIC ACID

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	64.681, 86.141, 72.339
Unit cell angles	90.00, 100.86, 90.00

Refinement procedure

Resolution	25.562 - 1.600
R-factor	0.1442
Rwork	0.143
R-free	0.17290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hzl
RMSD bond length	0.010
RMSD bond angle	1.213
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.1)
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.150	27.150	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.066	0.021	0.835
Rpim	0.040	0.014	0.501
Total number of observations	379830	1760	18350
Number of reflections	101931
<I/σ(I)>	10.7	29.5	1.6
Completeness [%]	99.4	81.5	98.8
Redundancy	3.7	3.3	3.7
CC(1/2)	0.998	0.999	0.715

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	Protein (10 mM HEPES pH 7.5, 5 mM DTT, 1mM CaCl2, 1 mM Picolinic Acid); Reservoir ((MCSG2 B7 D3)(0.1 M Bis-Tris Propane pH 7.0, 2.8 M Sodium Acetate pH 7.0)); Cryoprotection (20% glycerol, 80% Reservoir)