2PI8

Crystal structure of E. coli MltA with bound chitohexaose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	0.934
Spacegroup name	P 31
Unit cell lengths	91.000, 91.000, 187.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.000 - 2.250
R-factor	0.184
Rwork	0.182
R-free	0.22600
Structure solution method	MAD
RMSD bond length	0.005
RMSD bond angle	1.000
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE (2.05)
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.230
High resolution limit [Å]	2.150	4.630	2.150
Rmerge	0.092	0.059	0.692
Number of reflections	93064
<I/σ(I)>	8.7
Completeness [%]	99.1	99.9	91.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	vapor diffusion, hanging drop, cocrystallization	4.2	298	1.5-2.0 M ammonium sulfate, 100mM phosphate/citrate buffer, 15mg/ml hexa-N-acetyl glucosamine, pH 4.2, vapor diffusion, hanging drop, cocrystallization, temperature 298K
1	vapor diffusion, hanging drop, cocrystallization	4.2	298	1.5-2.0 M ammonium sulfate, 100mM phosphate/citrate buffer, 15mg/ml hexa-N-acetyl glucosamine, pH 4.2, vapor diffusion, hanging drop, cocrystallization, temperature 298K
1	vapor diffusion, hanging drop, cocrystallization	4.2	298	1.5-2.0 M ammonium sulfate, 100mM phosphate/citrate buffer, 15mg/ml hexa-N-acetyl glucosamine, pH 4.2, vapor diffusion, hanging drop, cocrystallization, temperature 298K