4NGU

Crystal structure of a TRAP periplasmic solute binding protein from Desulfovibrio alaskensis G20 (Dde_1548), Target EFI-510103, with bound D-Ala-D-Ala

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	2013-10-17
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 41 21 2
Unit cell lengths	91.607, 91.607, 129.027
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.968 - 2.500
R-factor	0.1923
Rwork	0.190
R-free	0.24210
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.113
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHENIX (AUTOSOLVE)
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.695	129.027	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge	0.168	0.049	0.764
Total number of observations		9381	45507
Number of reflections	19702
<I/σ(I)>	13.3	13.1	1
Completeness [%]	100.0	99.8	100
Redundancy	15.6	12.8	16.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	36.8 mg/mL protein in 10 mM HEPES, pH 7.5, 5 mM DTT, 10 mM D-Ala-D-Ala, reservoir: 0.2 M sodium chloride, 0.1 M acetate, pH 4.5, 1.26 M ammonium sulfate, cryoprotection: 4:1 1.8 M lithium sulfate:reservoir, VAPOR DIFFUSION, SITTING DROP, temperature 298K