1EEX

CRYSTAL STRUCTURE OF THE DIOL DEHYDRATASE-ADENINYLPENTYLCOBALAMIN COMPLEX FROM KLEBSIELLA OXYTOCA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44B2
Synchrotron site	SPring-8
Beamline	BL44B2
Temperature [K]	100
Detector technology	CCD
Collection date	1999-10-06
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	73.380, 121.400, 207.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.700
R-factor	0.164
Rwork	0.161
R-free	0.22600
RMSD bond length	0.007
RMSD bond angle	0.024
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	CNS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.079	0.171
Total number of observations	4543847 *
Number of reflections	177514
<I/σ(I)>	17.8
Completeness [%]	86.0	61.8
Redundancy	9.49	4.83

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	vapor diffusion, sandwich drop	8	277	Masuda, J., (1999) Acta Crystallogr, D55, 907. *
1	vapor diffusion, sandwich drop	8	277	Masuda, J., (1999) Acta Crystallogr, D55, 907. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	Tris-HCl	20 (mM)
2	1	1	ammonium sulfate	0.24 (M)
3	1	1	PEG6000	15 (%)
4	1	1	LDAO	0.20 (%)