6STD

SCYTALONE DEHYDRATASE PLUS INHIBITOR 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Spacegroup name	I 2 2 2
Unit cell lengths	80.680, 91.410, 161.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.800
R-factor	0.195 *
Rwork	0.195
R-free	0.22400
Structure solution method	MIR
Starting model (for MR)	1std
RMSD bond length	0.009
RMSD bond angle	24.570 *
Data reduction software	DENZO
Phasing software	AMoRE
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000
High resolution limit [Å]	1.800	1.800
Rmerge	0.078
Total number of observations	527281 *
Number of reflections	54541
<I/σ(I)>	11.4
Completeness [%]	98.4	96.7
Redundancy	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5 *		pH 8.0

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir		200 (mM)
2	1	reservoir	PEG400	32-34 (%)