2JE9

CRYSTAL STRUCTURE OF RECOMBINANT DIOCLEA GRANDIFLORA LECTIN COMPLEXED WITH 5-BROMO-4-CHLORO-3-INDOLYL-A-D-MANNOSE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-21
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	72.171, 85.153, 175.741
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.710 - 2.100
R-factor	0.19
Rwork	0.187
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dgl
RMSD bond length	0.015
RMSD bond angle	1.573
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.170	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.080	0.300
Number of reflections	63973
<I/σ(I)>	6.9	2.1
Completeness [%]	99.9	99.7
Redundancy	4.6	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5		CRYSTALS WERE GROWN BY THE HANGING DROP VAPOUR DIFFUSION METHOD USING 15% PEG 4000, 0.1M HEPES, PH 7.5 AND 0.1M LITHIUM SULFATE