5DLE

Crystal structure from a domain (Thr161-F265) from fructose-specific iiabc component (Pts system) from Borrelia burgdorferi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-24
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	39.950, 91.740, 80.670
Unit cell angles	90.00, 101.33, 90.00

Refinement procedure

Resolution	38.216 - 1.550
R-factor	0.1621
Rwork	0.161
R-free	0.18570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2r48 treated in MorDa
RMSD bond length	0.012
RMSD bond angle	1.167
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2142: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.048	0.023	0.511
Rmeas	0.053	0.026	0.568
Total number of observations	412988
Number of reflections	80255	889	5754
<I/σ(I)>	18.31	46.68	2.91
Completeness [%]	97.1	91.6	94
Redundancy	5.14		5.13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Microlytic MCSG1 screen G4: 20% PEG 3350, 200mM K/Na tartrate; BobuA.18902.a.B2.PS02426 at 22.3mg/ml, cryo 15% EG; tray 265189g4, puck nvm2-3