4NN3

Crystal structure of a TRAP periplasmic solute binding protein from Desulfovibrio salexigens (Desal_2161), Target EFI-510109, with bound orotic acid

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	2013-11-08
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 21 21 2
Unit cell lengths	49.346, 147.006, 39.272
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.728 - 1.400
R-factor	0.1547
Rwork	0.153
R-free	0.18860
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	STRUCTURE SOLVED INITIALLY IN SAME CRYSTAL FORM SOAKED WITH SODIUM IODIDE AND SAD PHASED
RMSD bond length	0.009
RMSD bond angle	1.232
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHENIX (AUTOSOLVE)
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	147.006	147.006	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge	0.066	0.025	0.600
Total number of observations		12721	30239
Number of reflections	53494
<I/σ(I)>	14.9	22.1	1.3
Completeness [%]	93.6	97.1	84.7
Redundancy	5.5	6.5	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	40.2 mg/mL protein in 10 mM HEPES, pH 7.5, 5 mM DTT, reservoir: MCSG1(H9) (0.1 M Bis-Tris, pH 5.5, 25% w/v PEG3350), cryoprotection: 4:1 50% w/v PEG3350:reservoir, ligand copurified with protein, VAPOR DIFFUSION, SITTING DROP, temperature 298K