1ICU
THE STRUCTURE OF ESCHERICHIA COLI NITROREDUCTASE COMPLEXED WITH NICOTINIC ACID
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.934 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 72.010, 57.620, 116.980 |
| Unit cell angles | 90.00, 103.66, 90.00 |
Refinement procedure
| Resolution | 100.000 - 1.800 |
| R-factor | 0.226 * |
| Rwork | 0.226 |
| R-free | 0.23800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1icr |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.120 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.910 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.067 | 0.549 |
| Total number of observations | 611309 * | |
| Number of reflections | 85582 | |
| <I/σ(I)> | 8.4 | 1.3 |
| Completeness [%] | 98.9 | 97 |
| Redundancy | 7.1 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 18 * | PEG8K , pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 12 (mg/ml) | |
| 2 | 1 | reservoir | PEG4000 | 10 (%(w/v)) | |
| 3 | 1 | reservoir | ethylene glycol | 25 (%(w/v)) | |
| 4 | 1 | reservoir | nicotinic acid | 15 (mM) | |
| 5 | 1 | reservoir | sodium acetate | 100 (mM) |
