5STD

SCYTALONE DEHYDRATASE PLUS INHIBITOR 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	298
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS II
Spacegroup name	I 2 2 2
Unit cell lengths	81.620, 92.290, 164.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.950
R-factor	0.212 *
Rwork	0.212
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1std
RMSD bond length	0.010
RMSD bond angle	24.070 *
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]	1.950	1.950
Rmerge	0.082
Total number of observations	424274 *
Number of reflections	47813
<I/σ(I)>	18.5
Completeness [%]	92.9	85.5
Redundancy	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8 *		pH 7.5

Crystallization Reagents in Literatures

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