1RRI

DHNA complex with 3-(5-amino-7-hydroxy-[1,2,3] triazolo [4,5-d]pyrimidin-2-yl)-benzoic acid

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Wavelength(s)	1.54
Spacegroup name	I 4 2 2
格子定数 [Å]	60.947, 60.947, 123.689
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	20.050 - 2.000
Rwork	0.265
R-free	0.31600
Structure solution method	FOURIER SYNTHESIS
結合長の平均二乗偏差(RMSD) [Å]	0.008
結合角の平均二乗偏差(RMSD) [度]	1.300
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (98.0)

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	20.050	2.130
分解能 [Å] (高)	2.000	2.000
独立反射数	6827
完全性 [%]	82.7	78

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 pH 5.6, 30% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 289K