4PF6

CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM ROSEOBACTER DENITRIFICANS (RD1_0742, TARGET EFI-510239) WITH BOUND 3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID (KDO)

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	P 61 2 2
Unit cell lengths	100.527, 100.527, 159.213
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.930 - 1.750
R-factor	0.14
Rwork	0.139
R-free	0.16200
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.127
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	159.210	159.210	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.104	0.045	0.011
Rpim	0.023	0.011	0.254
Total number of observations	1071804	6870	51916
Number of reflections	52900
<I/σ(I)>	25	66.1	3.5
Completeness [%]	100.0	99.1	100
Redundancy	20.3	15.1	18.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	Protein (31.6 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT); Reservoir (0.2 M Sodium Chloride, 0.1 M Sodium Cacodylate pH 6.5, 2 M Ammonium Sulfate ); Cryoprotection (80% LiSO4 (2 M) + 20% reservoir