3STD

SCYTALONE DEHYDRATASE AND CYANOCINNOLINE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU
Spacegroup name	I 2 2 2
Unit cell lengths	80.230, 90.260, 162.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.650
R-factor	0.194
Rwork	0.194
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1std
RMSD bond length	0.009
RMSD bond angle	24.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.400	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.058	0.282
Total number of observations	512109 *
Number of reflections	66465
<I/σ(I)>	29.2	2.2
Completeness [%]	93.7	86.4
Redundancy	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7.5		34% PEG400, 200 MM CACL2, 100 TRIS-HCL PH 7.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	Tris-HCl	0.1 (M)
2	1	reservoir		200-250 (mM)
3	1	reservoir	PEG400	32-34 (%)