4PDH

CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM POLAROMONAS SP JS666 (Bpro_1871, TARGET EFI-510164) 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 2 2 2
Unit cell lengths	42.153, 112.539, 148.284
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.475 - 1.800
R-factor	0.1385
Rwork	0.137
R-free	0.17080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pdd
RMSD bond length	0.010
RMSD bond angle	1.255
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]	89.640	89.640	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.152	0.105	0.626
Rpim	0.061	0.050	0.252
Total number of observations	238160	1668	14097
Number of reflections	33226
<I/σ(I)>	9.5	14.4	3
Completeness [%]	99.8	94.9	100
Redundancy	7.2	5.4	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	Protein (36.4 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT, 1 mM D-ERYTHRONATE); Reservoir (60 %(v/v) tacsimate); Cryoprotection (100% Tascimate pH 7.0)