4P9Y

Structure of ConA/Rh4man

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-07-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	P 21 21 2
Unit cell lengths	61.600, 116.110, 58.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.890
R-factor	0.2025
Rwork	0.201
R-free	0.25810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.955
Data scaling software	XDS
Phasing software	MOLREP (11.0.05)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall
Low resolution limit [Å]	39.900
High resolution limit [Å]	1.890
Number of reflections	34408
<I/σ(I)>	46.74
Completeness [%]	99.9
Redundancy	6.68

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	7.2	298	buffer: 20 mM HEPES, 5 mM of CaCl2, and 5 mM of MnCl2; pH = 7.2. The crystal was obtained by diffusion method in glass tube sequentially put with ConA solution, pure buffer, and the ligand solution.