5IGA

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 co-purified parahydroxybenzoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-15
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54056
Spacegroup name	P 1 21 1
Unit cell lengths	39.830, 84.470, 46.069
Unit cell angles	90.00, 113.22, 90.00

Refinement procedure

Resolution	42.338 - 1.450
R-factor	0.1208
Rwork	0.120
R-free	0.14290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i5p
RMSD bond length	0.008
RMSD bond angle	1.050
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.480
High resolution limit [Å]	1.450	3.940	1.450
Rmerge	0.112	0.086	0.165
Rmeas	0.126	0.096	0.217
Rpim	0.055	0.042	0.139
Total number of observations	164361
Number of reflections	49010
<I/σ(I)>	20.4
Completeness [%]	98.3	99.9	92.6
Redundancy	3.4	5	2
CC(1/2)		0.986	0.934

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-(3-hydroxyphenyl)propionic acid); Reservoir (MCSG2 (H4) 0.2 M Ammonium Acetate, 0.1 M Tris pH 8.5 25 %(w/v) PEG 3350); Cryoprotection (20% diethylene glycol, 80% reservoir)