4STD

HIGH RESOLUTION STRUCTURES OF SCYTALONE DEHYDRATASE-INHIBITOR COMPLEXES CRYSTALLIZED AT PHYSIOLOGICAL PH

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	P 42 21 2
Unit cell lengths	119.850, 119.850, 80.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.150
R-factor	0.224 *
Rwork	0.224
R-free	0.27800
Structure solution method	MIR
Starting model (for MR)	1std
RMSD bond length	0.009
RMSD bond angle	25.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.110
High resolution limit [Å]	2.150	2.150
Rmerge	0.079
Total number of observations	427017 *
Number of reflections	31905
<I/σ(I)>	18.7
Completeness [%]	98.3	96.9
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5		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	32-34 (%)