1ORR

Crystal Structure of CDP-Tyvelose 2-Epimerase complexed with NAD and CDP

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	120
Detector technology	CCD
Collection date	2002-12-04
Detector	SBC-3
Wavelength(s)	0.97940
Spacegroup name	P 1 21 1
Unit cell lengths	48.000, 168.100, 89.600
Unit cell angles	90.00, 105.40, 90.00

Refinement procedure

Resolution	30.000 - 1.500
R-factor	0.179
Rwork	0.178
R-free	0.22900
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	16.200 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.510
High resolution limit [Å]	1.460	1.460
Rmerge	0.061 *	0.212 *
Number of reflections	225494	21022 *
<I/σ(I)>	40.8	3.9
Completeness [%]	95.2	89.2
Redundancy	3.8	2.80 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	4 *	PEG 8000, succinate, tetramethylammonium chloride, CDP, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	13 (mg/ml)
2	1	reservoir	HEPPS	20 (mM)	pH8.0
3	1	reservoir		200 (mM)
4	1	reservoir	CDP	5 (mM)