1KK9

CRYSTAL STRUCTURE OF E. COLI YCIO

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	100
Detector technology	CCD
Collection date	2001-07-02
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97921,0.97942,0.95369
Spacegroup name	P 21 21 21
Unit cell lengths	48.400, 68.770, 94.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.100
Rwork	0.213
R-free	0.22900 *
Structure solution method	MAD
RMSD bond length	0.005 *
RMSD bond angle	1.300 *
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.068 *	0.422 *
Total number of observations	205748 *
Number of reflections	19133 *
<I/σ(I)>	10.4
Completeness [%]	99.9	99.9 *
Redundancy	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	298	PEG 3350, MES, magnesium acetate, ethylene glycol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15 (mg/ml)
2	1	drop	Tris	20 (mM)	pH7.5
3	1	drop	ammonium sulfate	40 (mM)
4	1	drop		60 (mM)
5	1	drop	2-mercaptoethanol	5 (mM)
6	1	reservoir	PEG3350	10 (%(w/v))
7	1	reservoir	MES	0.1 (M)	pH6.5
8	1	reservoir		0.1 (M)
9	1	reservoir	ethylene glycol	5 (%(v/v))