1NQF

OUTER MEMBRANE COBALAMIN TRANSPORTER (BTUB) FROM E. COLI, METHIONINE SUBSTIUTION CONSTRUCT FOR SE-MET SAD PHASING

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2002-03-05
Detector	SBC-2
Wavelength(s)	0.9790
Spacegroup name	P 31 2 1
Unit cell lengths	81.614, 81.614, 226.653
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.700
R-factor	0.246
Rwork	0.244
R-free	0.28600 *
Structure solution method	SAD/DM
RMSD bond length	0.018 *
RMSD bond angle	2.120 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SnB
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.091 *	0.560 *
Number of reflections	44020 *
<I/σ(I)>	20.2
Completeness [%]	96.4 *	89.3 *
Redundancy	6.0 *	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	293	Chimento, D.P., (2003) Acta Crystallogr., Sect.D, 59, 509. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	reservoir	magnesium acetate	200-400 (mM)
3	1	reservoir	PEG3350	4-7 (%)
4	1	reservoir	cacodylate	50 (mM)	pH6.6
5	1	reservoir		20 (mM)