4PGN

CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM DESULFOVIBRIO ALASKENSIS G20 (Dde_0634, TARGET EFI-510120) WITH BOUND INDOLE PYRUVATE

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	2014-03-21
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	50.122, 144.459, 95.466
Unit cell angles	90.00, 90.33, 90.00

Refinement procedure

Resolution	29.301 - 1.800
R-factor	0.1589
Rwork	0.157
R-free	0.19590
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.290
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]	33.900	33.900	1.830
High resolution limit [Å]	1.800	9.860	1.800
Rmerge	0.111	0.035	0.800
Rpim	0.066	0.022	0.480
Total number of observations	470607	2181	22860
Number of reflections	124994
<I/σ(I)>	7.2	15.7	1.7
Completeness [%]	99.8	81.4	99.9
Redundancy	3.8	3.4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	Protein (68.0 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT), Reservoir (0.2 M di-Ammonium Hydrogen Citrate pH 5.0, 20 %(w/v) PEG 3350), Cryoprotection (80% Reservoir + 20% Ethylene Glycol