4P56

CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM BORDETELLA BRONCHISEPTICA, TARGET EFI-510038 (BB2442), WITH BOUND (R)-MANDELATE and (S)-MANDELATE

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	2014-02-24
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	74.402, 82.635, 80.575
Unit cell angles	90.00, 90.84, 90.00

Refinement procedure

Resolution	26.798 - 1.900
R-factor	0.1526
Rwork	0.150
R-free	0.20110
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.294
Data reduction software	HKL-3000
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.092	0.041	0.849
Total number of observations	462324
Number of reflections	71761
<I/σ(I)>	8.7
Completeness [%]	93.2	98.2	93.2
Redundancy	6.4	7.4	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	Protein (30.10 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT, 10mM pparamandelic acid); Reservoir (0.1 M Tris pH 8.5, 30 %(w/v) PEG 1000); Cryoprotection (80% PEG1000, 20% Reservoir)