1IN6

THERMOTOGA MARITIMA RUVB K64R MUTANT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2000-09-29
Detector	ADSC QUANTUM 4
Wavelength(s)	1.00
Spacegroup name	P 65
Unit cell lengths	86.559, 86.559, 81.360
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.234
Rwork	0.234
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1in4
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.058	0.366
Total number of observations	77808 *
Number of reflections	29025
<I/σ(I)>	23.8	2.7
Completeness [%]	89.5	79.8
Redundancy	2.7	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	4.6	298	1M 1,6-hexanediol, 100 mM cobalt chloride, 100 mM sodium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	1,6-hexanediol	1 (M)
2	1	reservoir		100 (mM)
3	1	reservoir	sodium acetate	100 (mM)