4XEQ

CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM DESULFOVIBRIO VULGARIS (Deval_0042, TARGET EFI-510114) BOUND TO COPURIFIED (R)-PANTOIC 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	2014-11-12
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	83.750, 73.600, 100.210
Unit cell angles	90.00, 90.05, 90.00

Refinement procedure

Resolution	25.254 - 1.700
R-factor	0.164
Rwork	0.157
R-free	0.18470
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.375
Data scaling software	Aimless (0.1.27)
Phasing software	PHENIX
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.260	25.260	1.730
High resolution limit [Å]	1.700	9.310	1.700
Rmerge	0.112	0.072	0.708
Rpim	0.044	0.029	0.287
Total number of observations	945105	5141	43983
Number of reflections	131847
<I/σ(I)>	12.2	27.1	2.7
Completeness [%]	98.6	88.6	97.6
Redundancy	7.2	6.8	6.9
CC(1/2)	0.997	0.996	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Protein (35.6 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT); Reservoir (0.2 M di-Ammonium Citrate pH 5.0 , 20 %(w/v) PEG 3350); Cryoprotection (80% Reservoir + 20% Glycerol)