3DCS

Use of Carbonic Anhydrase II, IX Active-Site Mimic, for the Purpose of Screening Inhibitors for Possible Anti-Cancer Properties

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-04-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
格子定数 [Å]	42.910, 41.840, 73.000
格子定数 [度]	90.00, 104.55, 90.00

精密化法

残基	20.000 - 1.800
Rwork	0.145
R-free	0.21400
Structure solution method	AB INITIO
Starting model (for MR)	1moo
結合長の平均二乗偏差(RMSD) [Å]	0.006
結合角の平均二乗偏差(RMSD) [度]	0.022
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELX
Refinement software	SHELXL-97

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	20.000	1.860
分解能 [Å] (高)	1.800	1.800
独立反射数	22064
完全性 [%]	93.8	91.1
冗長性	2.8	2.8

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, HANGING DROP	9	298	1.3M sodium citrate, 100mM Tris-HCl, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K