2HX3

Rat nNOS heme domain complexed with (4S)-N-{4-Amino-5-[(2-aminoethyl)-hydroxyamino]-pentyl}-N'-nitroguanidine

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL1-5
Synchrotron site	SSRL
Beamline	BL1-5
Temperature [K]	100
Detector technology	CCD
Collection date	2005-12-18
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
格子定数 [Å]	51.910, 111.660, 164.210
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	49.500 - 2.000
R因子	0.217
Rwork	0.217
R-free	0.25800
Structure solution method	FOURIER SYNTHESIS
結合長の平均二乗偏差(RMSD) [Å]	0.009
結合角の平均二乗偏差(RMSD) [度]	1.400
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS (1.1)

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	50.000	2.030
分解能 [Å] (高)	2.000	2.000
Rmerge_l_obs	0.058	0.559
独立反射数	65600
<I/σ(I)>	10.2	2.5
完全性 [%]	99.7	99.8
冗長性	4.5	4.5

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1		6	280	PEG3350, MES, ammonium acetate, GSH, SDS, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 280K, pH 6.00