4MNC

Crystal structure of a TRAP periplasmic solute binding protein from Polaromonas sp. JS666 (Bpro_4736), Target EFI-510156, with bound benzoyl formate, space group P21

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	2013-07-23
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	48.197, 58.480, 55.760
Unit cell angles	90.00, 108.04, 90.00

Refinement procedure

Resolution	33.915 - 1.050
R-factor	0.1292
Rwork	0.128
R-free	0.14440
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.208
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	HKL-3000
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.019	58.480	1.110
High resolution limit [Å]	1.050	3.320	1.050
Rmerge	0.056	0.027	0.358
Total number of observations		15599	33053
Number of reflections	130018
<I/σ(I)>	13.3	11.4	2.2
Completeness [%]	94.9	98.6	68.2
Redundancy	3.4	3.5	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	68.01 mg/mL protein in 10 mM HEPES, pH 7.5, 10 mM benzoyl formate, reservoir: MCSG1(E1) (2.0 M ammonium sulfate, 0.1 M HEPES, pH 7.5), cryoprotection: 4:1 2.0 M lithium sulfate:reservoir, VAPOR DIFFUSION, SITTING DROP, temperature 298K