4PET

CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM COLWELLIA PSYCHRERYTHRAEA (CPS_0129, TARGET EFI-510097) WITH BOUND CALCIUM AND 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	2014-04-09
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	55.827, 70.249, 154.927
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.255 - 1.900
R-factor	0.1563
Rwork	0.154
R-free	0.20720
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.286
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]	77.460	77.460	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.098	0.060	0.926
Rpim	0.027	0.017	0.299
Total number of observations	667408	5692	26805
Number of reflections	48462
<I/σ(I)>	27.1	82	2.3
Completeness [%]	99.2	95.7	90.4
Redundancy	13.8	11.3	9.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	Protein (74.4 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT, 1 mM D-Glycerate); Reservoir (0.1 M HEPES pH 7.0, 30 %(v/v) Jeffamine ED-2001 pH 7.0); Cryoprotection (80% Reservoir, 20% Ethylene glycol)