5I7I

Crystal structure of a marine metagenome TRAP solute binding protein specific for aromatic acid ligands (Sorcerer II Global Ocean Sampling Expedition, unidentified microbe, locus tag GOS_1523157) in complex with co-crystallized 3-hydroxybenzoate

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	2015-11-15
Detector	RAYONIX MX300HE
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	46.091, 82.588, 75.961
Unit cell angles	90.00, 98.39, 90.00

Refinement procedure

Resolution	37.575 - 1.300
R-factor	0.149
Rwork	0.148
R-free	0.17260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Intial model obtained from a TrimethylLeadAceate Derivative dataset
RMSD bond length	0.008
RMSD bond angle	1.007
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.9)
Phasing software	MOLREP
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.590	82.590	1.320
High resolution limit [Å]	1.300	7.120	1.300
Rmerge	0.082	0.025	0.727
Rmeas		0.030	0.878
Rpim		0.016	0.484
Total number of observations		2626	19208
Number of reflections	133576
<I/σ(I)>	11	28.8	1.9
Completeness [%]	96.8	85.5	92.5
Redundancy	3.5	3.4	3
CC(1/2)	0.998	0.999	0.583

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Protein (10 mM HEPES pH 7.5, 5 mM DTT, 75 mg/ml); Reservoir (MCSG2 A2)(0.1 M HEPES pH 7.5, 20 %(w/v) PEG 8000); Cryoprotection (20% Diethylene Glycol, 80% Reservoir)