1MXI

Structure of YibK from Haemophilus influenzae (HI0766): a Methyltransferase with a Cofactor Bound at a Site Formed by a Knot

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2001-10-01
Detector	MARRESEARCH
Wavelength(s)	1.00
Spacegroup name	P 41 21 2
Unit cell lengths	40.800, 40.800, 165.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.700
Rwork	0.196
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 1j85
RMSD bond length	0.017
RMSD bond angle	1.800
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.780
High resolution limit [Å]	1.700	1.700
Rmerge	0.040	0.223
Total number of observations	281315 *
Number of reflections	15394
<I/σ(I)>	18.5
Completeness [%]	93.7	69.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5 *	298	20% PMME 2000, 0.1 M sodium acetate, 0.2 M ammonium acetate, 3 % ethylene glycol, pH 4.6, Vapor diffusion, hanging drop, soaking of crystal with cofactor SAH, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	drop	Tris-HCl	50 (mM)	pH7.5
3	1	drop	dithiothreitol	0.1 (mM)
4	1	drop	EDTA	0.1 (mM)
5	1	reservoir	PEG2000MME	20 (%)
6	1	reservoir	sodium acetate	0.1 (M)	pH4.6
7	1	reservoir	ammonium acetate	0.2 (M)
8	1	reservoir	ethylene glycol	3 (%)