1P6I
Rat neuronal NOS heme domain with (4S)-N-(4-amino-5-[aminoethyl]aminopentyl)-N'-nitroguanidine bound
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2001-04-25 |
Detector | MARRESEARCH |
Wavelength(s) | 1.08 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.110, 110.690, 164.360 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.030 - 1.900 |
R-factor | 0.228 |
Rwork | 0.228 |
R-free | 0.25600 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.006 |
RMSD bond angle | 22.500 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.930 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.060 | 0.612 |
Total number of observations | 266720 * | |
Number of reflections | 73576 | |
<I/σ(I)> | 9.7 | 2.1 |
Completeness [%] | 97.2 | 95.5 |
Redundancy | 3.6 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 5 * | Li, H., (2002) Biochemistry, 41, 13868. * |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 7-9 (mg/ml) | |
2 | 1 | drop | imidazole | 5 (mM) | |
3 | 1 | drop | ligand | 5-8 (mM) | |
4 | 1 | reservoir | MES | 0.1 (M) | pH5.6-6.0 |
5 | 1 | reservoir | ammonium acetate | 100-200 (mM) | |
6 | 1 | reservoir | GSH | 2.0 (mM) | |
7 | 1 | reservoir | SDS | 35000 (nm) | |
8 | 1 | reservoir | PEG3350 | 18-22 (%(w/v)) |