4R44

Racemic crystal structure of a tetramolecular DNA G-quadruplex

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-26
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	P -1
格子定数 [Å]	38.940, 39.000, 84.080
格子定数 [度]	103.34, 103.37, 90.04

精密化法

残基	37.886 - 2.695
R因子	0.29544
Rwork	0.294
R-free	0.32532
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	352d
結合長の平均二乗偏差(RMSD) [Å]	0.007
結合角の平均二乗偏差(RMSD) [度]	1.405
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	37.886	2.790
分解能 [Å] (高)	2.695	2.695
Rmerge_l_obs	0.164	0.434
独立反射数	12597
<I/σ(I)>	1.7	1.6
完全性 [%]	97.7	97.34
冗長性	1.7	1.6

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, HANGING DROP	6.6	293	1 mM DNA, 50 mM potassium cacodylate, 40 mM potassium chloride, 100 mM magnesium chloride hexahydrate, 1.7 M 1,6-hexanediol, pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K