5IZZ

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, Triple Surface Mutant K158A_K223A_K313A) in complex with metahydroxyphenylacetate, thermal exchange of ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-15
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54056
Spacegroup name	P 1 21 1
Unit cell lengths	39.784, 84.275, 45.910
Unit cell angles	90.00, 113.48, 90.00

Refinement procedure

Resolution	29.786 - 1.600
R-factor	0.1166
Rwork	0.115
R-free	0.15310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i7i
RMSD bond length	0.008
RMSD bond angle	0.990
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.052	0.035	0.265
Rmeas	0.059	0.039	0.322
Rpim	0.027	0.015	0.180
Total number of observations	143046
Number of reflections	34550
<I/σ(I)>	12.3
Completeness [%]	94.0	99.8	80.3
Redundancy	4.1	6.2	2.8
CC(1/2)		0.999	0.866

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	Protein (10 mM HEPES pH 7.5, 5 mM DTT, 10 mM 3-Hydroxyphenylacetic acid, soak 30 minutes at 60 C); Reservoir (MCSG1 (A2), 0.1 M CHES pH 9.5, 30 %(w/v) PEG 3000); Cryoprotection (20% diethylene glycol, 80% reservoir)