1KWS

CRYSTAL STRUCTURE OF BETA1,3-GLUCURONYLTRANSFERASE I IN COMPLEX WITH THE ACTIVE UDP-GLCUA DONOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	103
Detector technology	IMAGE PLATE
Collection date	2000-08-09
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	57.625, 47.978, 102.152
Unit cell angles	90.00, 93.10, 90.00

Refinement procedure

Resolution	50.000 * - 2.100
R-factor	0.187 *
Rwork	0.187
R-free	0.22300
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1fgg
RMSD bond length	0.006
RMSD bond angle	23.400 *
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.082	0.309
Total number of observations	112504 *
Number of reflections	32779 *
<I/σ(I)>	12.8	3
Completeness [%]	99.5	96
Redundancy	3.4	2.67

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	23 *	MES, MME-PEG2K, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 296K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	GlcAT-I	15 (mg/ml)
2	1	drop	HEPES	25 (mM)	pH7.5
3	1	drop		50 (mM)
4	1	drop		10 (mM)
5	1	drop	UDP-GlcUA	10 (mM)
6	1	reservoir	PEG2000 MME	21 (%)
7	1	reservoir	MES	100 (mM)	pH6.0