4PDD

CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM POLAROMONAS SP JS666 (Bpro_0088, TARGET EFI-510167) BOUND TO D-ERYTHRONATE

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	2014-04-09
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	I 1 2 1
Unit cell lengths	88.521, 126.647, 92.023
Unit cell angles	90.00, 113.21, 90.00

Refinement procedure

Resolution	28.426 - 1.700
R-factor	0.1405
Rwork	0.139
R-free	0.17250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p9k
RMSD bond length	0.010
RMSD bond angle	1.248
Data scaling software	Aimless (0.1.27)
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.590	31.590	1.730
High resolution limit [Å]	1.700	9.310	1.700
Rmerge	0.097	0.044	0.670
Rpim	0.061	0.029	0.436
Total number of observations	348728	1941	16437
Number of reflections	101896
<I/σ(I)>	6.1	12.8	1.4
Completeness [%]	99.8	92.5	99.7
Redundancy	3.4	3.2	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	Protein (34.6 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT, 1 mM D-ERYTHRONATE); Reservoir (0.1 M Bis-Tris Propane pH 7, 60 %(v/v) tacsimate); Cryoprotection (100% Tascimate pH 7.0)