2KFN

KLENOW FRAGMENT WITH BRIDGING-SULFUR SUBSTRATE AND MANGANESE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	1997-06-15
Detector	ADSC
Spacegroup name	P 43
Unit cell lengths	102.900, 102.900, 86.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.030
R-factor	0.218 *
Rwork	0.214
R-free	0.25000
Structure solution method	RIGID-BODY REFINEMENT
RMSD bond length	0.014
RMSD bond angle	23.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.070
High resolution limit [Å]	2.030	2.030
Rmerge	0.069 *	0.374 *
Total number of observations	422554 *
Number of reflections	59981
<I/σ(I)>	16.3	3.7
Completeness [%]	99.0	98.7
Redundancy	4.5	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6 *	18 *	Brick, P., (1983) J. Mol. Biol., 166, 453. *

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	SODIUM CITRATE

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein solution	1 (%)
2	1	drop	sodium citrate	1.1-1.2 (M)