1QWC
Rat neuronal nitric oxide synthase oxygenase domain in complex with W1400 inhibitor.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2001-12-08 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.933 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 44.784, 108.779, 164.325 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 8.000 - 2.300 |
R-factor | 0.195 |
Rwork | 0.193 |
R-free | 0.23500 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 * |
RMSD bond angle | 1.400 * |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.400 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.093 * | 0.373 * |
Total number of observations | 125740 * | |
Number of reflections | 17658 | |
<I/σ(I)> | 15.8 | 5.1 |
Completeness [%] | 96.2 | 93.1 |
Redundancy | 7.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.6 * | 4 * | HEPES, DTT, PEG3350, EPPS, NaCl, glycerol, H4B, β-mercaptoethanol, W1400., pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 15 (mg/ml) | |
10 | 1 | reservoir | calcium acetate | 130 (mM) | |
11 | 1 | reservoir | spermine tetrahydrochloride | 30 (mM) | |
12 | 1 | reservoir | PEG3350 | 20 (%(w/v)) | |
2 | 1 | drop | sodium EPPS | 40 (mM) | pH7.6 |
3 | 1 | drop | 150 (mM) | ||
4 | 1 | drop | glycerol | 5 (%) | |
5 | 1 | drop | 4000 (nM) | ||
6 | 1 | drop | beta-mercaptoethanol | 2 (mM) | |
7 | 1 | drop | inhibitor | 1-10 (mM) | |
8 | 1 | reservoir | sodium HEPES | 100 (mM) | pH7.0 |
9 | 1 | reservoir | dithiothreitol | 5 (mM) |