1RSD

DHNA complex with 3-(5-Amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-[2-(2-hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Wavelength(s)	1.54
Spacegroup name	I 4 2 2
Unit cell lengths	60.900, 60.900, 123.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.560 - 2.500
Rwork	0.280
R-free	0.29300
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	1.600
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	CNX (2000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.560	2.660
High resolution limit [Å]	2.500	2.500
Number of reflections	4170
Completeness [%]	97.1	98.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	289	0.2M Ammonium Acetate, 0.1M tri-sodium citrate, 30% MPD, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 289K