2BB6

Structure of Cobalamin-complexed Bovine Transcobalamin in Monoclinic Crystal Form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	CCD
Collection date	2002-12-13
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	95.826, 100.664, 99.143
Unit cell angles	90.00, 97.16, 90.00

Refinement procedure

Resolution	18.000 - 2.000
R-factor	0.243
Rwork	0.241
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	UNREFINED PARTIAL MODEL FROM PHASING WITH SHARP V2.0 USING SINGLE-WAVELENGTH ANOMALOUS DISPERSION DATA
RMSD bond length	0.012
RMSD bond angle	1.355
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.097	0.522
Number of reflections	121830
<I/σ(I)>	12	2.2
Completeness [%]	96.8	93.3
Redundancy	3.5	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5	293	28% PEG 8000, 0.2M magnesium acetate, 20% 2-methyl-2,4-pentadiol, 0.1M TRIS, VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 8.50