4OIT

Structure, interactions and evolutionary implications of a domain-swapped lectin dimer from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-03-11
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54179
Spacegroup name	P 1 21 1
Unit cell lengths	47.030, 80.080, 56.910
Unit cell angles	90.00, 105.98, 90.00

Refinement procedure

Resolution	40.000 - 2.240
R-factor	0.22216
Rwork	0.220
R-free	0.26108
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Native structure
RMSD bond length	0.006
RMSD bond angle	1.116
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.360
High resolution limit [Å]	2.240	2.240
Rmerge	0.112	0.380
Number of reflections	19379
<I/σ(I)>	6.2
Completeness [%]	98.7	97.2
Redundancy	2.7	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	1.2M tri-sodium citrate, 0.1M Na HEPES, 6% glycerol, 30%(w/v) 1,5 diammino pentane dihydrochloride, 60mM mannose, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K