1FX5

CRYSTAL STRUCTURE ANALYSIS OF ULEX EUROPAEUS LECTIN I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR571
Temperature [K]	287
Detector technology	DIFFRACTOMETER
Collection date	1994-02-07
Detector	ENRAF-NONIUS FAST
Spacegroup name	C 1 2 1
Unit cell lengths	79.610, 70.670, 122.150
Unit cell angles	90.00, 108.60, 90.00

Refinement procedure

Resolution	40.000 - 2.200
R-factor	0.171
Rwork	0.171
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Griffonia simplicifolia lectin IV 1lec
RMSD bond length	0.011
RMSD bond angle	26.500 *
Data reduction software	TRUNCATE
Data scaling software	CCP4 ((TRUNCATE))
Phasing software	AMoRE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.056	0.105
Number of reflections	29087
<I/σ(I)>	9.5
Completeness [%]	89.2	63.9 *
Redundancy	2.1	1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	287	R,S-2-methyl-2,4-pentanediol, sodium acetate, MnCl2, CaCl2, sodium cacodylate, pH 4.0, VAPOR DIFFUSION, SITTING DROP, temperature 287.0K
1	VAPOR DIFFUSION, SITTING DROP	4	287	R,S-2-methyl-2,4-pentanediol, sodium acetate, MnCl2, CaCl2, sodium cacodylate, pH 4.0, VAPOR DIFFUSION, SITTING DROP, temperature 287.0K
1	VAPOR DIFFUSION, SITTING DROP	4	287	R,S-2-methyl-2,4-pentanediol, sodium acetate, MnCl2, CaCl2, sodium cacodylate, pH 4.0, VAPOR DIFFUSION, SITTING DROP, temperature 287.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mg/ml)
2	1	drop		0.05 (mM)
3	1	drop		0.05 (mM)
4	1	drop	R,S-MPD	22.5 (%)
5	1	drop	sodium acetate	0.05 (M)
6	1	reservoir	R,S-MPD	45 (%)
7	1	reservoir	sodium acetate	0.1 (M)