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

実験手法	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Wavelength(s)	1.54
Spacegroup name	I 4 2 2
格子定数 [Å]	60.900, 60.900, 123.400
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	18.560 - 2.500
Rwork	0.280
R-free	0.29300
Structure solution method	FOURIER SYNTHESIS
結合長の平均二乗偏差(RMSD) [Å]	0.018
結合角の平均二乗偏差(RMSD) [度]	1.600
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	CNX (2000)

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	18.560	2.660
分解能 [Å] (高)	2.500	2.500
独立反射数	4170
完全性 [%]	97.1	98.4

結晶化条件

結晶ID	方法	pH	温度	溶液条件
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