4XF5

Crystal structure of a TRAP periplasmic solute binding protein from Chromohalobacter salexigens DSM 3043 (Csal_0678), Target EFI-501078, with bound (S)-(+)-2-Amino-1-propanol.

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	C 1 2 1
Unit cell lengths	122.605, 51.154, 111.943
Unit cell angles	90.00, 115.96, 90.00

Refinement procedure

Resolution	27.559 - 1.450
R-factor	0.1653
Rwork	0.164
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uab
RMSD bond length	0.010
RMSD bond angle	1.257
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]	100.650	100.650	1.470
High resolution limit [Å]	1.450	7.940	1.450
Rmerge	0.050	0.024	0.557
Rpim	0.032	0.015	0.464
Total number of observations	292987	2308	5649
Number of reflections	99699
<I/σ(I)>	12	32.1	1.5
Completeness [%]	90.0	94.7	53.1
Redundancy	2.9	3.3	2
CC(1/2)	0.998	0.998	0.641

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Protein (60.0 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT, 10 mM S-Alaninol); Reservoir (MCSG1(C6), 0.2 M Magnesium Chloride, 0.1 M HEPES pH 7.5, 30 %(v/v) PPG P 400); Cryoprotection (Reservoir Solution)