1IHR

Crystal structure of the dimeric C-terminal domain of TonB

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9B
Synchrotron site	NSLS
Beamline	X9B
Temperature [K]	100
Detector technology	CCD
Collection date	2000-11-05
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9800, 0.9163, 0.9196, 0.9199
Spacegroup name	P 21 21 2
Unit cell lengths	63.770, 86.330, 26.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.550
R-factor	0.16 *
Rwork	0.160
R-free	0.23000
Structure solution method	MAD
RMSD bond length	0.009
RMSD bond angle	0.028
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.600
High resolution limit [Å]	1.550	1.550
Rmerge	0.027	0.110
Total number of observations	138987 *
Number of reflections	21518
<I/σ(I)>	40.5	6.8
Completeness [%]	96.8	80.2
Redundancy	6.5	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	22 *	PEG 3350, Tris, CaCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris	20 (mM)
2	1	drop	protein	15 (mg/ml)
3	1	reservoir	PEG3350	28-30 (%)
4	1	reservoir	Tris	0.1 (M)
5	1	reservoir		50-100 (mM)