1R1O

Amino Acid Sulfonamides as Transition-State Analogue Inhibitors of Arginase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	110
Detector technology	CCD
Collection date	2002-01-17
Detector	ADSC QUANTUM 4
Wavelength(s)	0.916
Spacegroup name	P 32
Unit cell lengths	88.940, 88.940, 112.540
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.800
R-factor	0.251
Rwork	0.251
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	23.400 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.098 *	0.287 *
Total number of observations	204073 *
Number of reflections	23105
Completeness [%]	92.4	82.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	4 *	PEG 8000, bicine, manganese chloride, SDC, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	arginase	12-16 (mg/ml)
2	1	drop	N,N-bis(2-hydroxyethyl)-glycine	50 (mM)	pH8.5
3	1	drop		5 (mM)
4	1	drop	SEC	5 (mM)
5	1	reservoir	PEG8000	20 (%)
6	1	reservoir	Bicine	50 (mM)	pH8.1
7	1	reservoir		5 (mM)