1ICV
THE STRUCTURE OF ESCHERICHIA COLI NITROREDUCTASE COMPLEXED WITH NICOTINIC ACID
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9793, 0.9795, 0.9393 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.740, 119.570, 143.610 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 100.000 - 2.400 |
| R-factor | 0.198 * |
| Rwork | 0.198 |
| R-free | 0.24200 |
| Structure solution method | MAD |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.880 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | SOLVE |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.950 | 2.530 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.049 | 0.123 |
| Total number of observations | 123859 * | |
| Number of reflections | 39289 | |
| <I/σ(I)> | 9.8 | 3.2 |
| Completeness [%] | 99.1 | 98.5 |
| Redundancy | 3.2 | 2.7 |
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) |
