1N4D

The Ligand-Free Structure of E coli BtuF, the Periplasmic Binding Protein for Vitamin B12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2002-10-15
Detector	BRANDEIS - B4
Wavelength(s)	0.95
Spacegroup name	C 2 2 21
Unit cell lengths	56.247, 84.082, 209.297
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 3.000
Rwork	0.242
R-free	0.29800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008 *
RMSD bond angle	24.000 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	COMO
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000
High resolution limit [Å]	3.000
Rmerge	0.071 *
Number of reflections	12293
Completeness [%]	99.9 *	83.8 *
Redundancy	5.6 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	294	acetate, PEG4000, (NH4)OAc, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 294K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mM)
2	1	reservoir	PEG4000	30 (%)
3	1	reservoir	ammonium sulfate	200 (mM)
4	1	reservoir	sodium acetate	100 (mM)	pH4.6