7NB9
E. coli NfsA with nitrofurantoin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-21 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 91.396, 51.857, 64.583 |
| Unit cell angles | 90.00, 134.10, 90.00 |
Refinement procedure
| Resolution | 45.690 - 1.090 |
| R-factor | 0.1054 |
| Rwork | 0.104 |
| R-free | 0.12550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1f5v |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.839 |
| Data reduction software | MOSFLM |
| Data scaling software | pointless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.690 | 1.150 |
| High resolution limit [Å] | 1.090 | 1.090 |
| Number of reflections | 83276 | 9425 |
| <I/σ(I)> | 19.4 | 3.69 |
| Completeness [%] | 91.4 | 64.5 |
| Redundancy | 3.4 | 2.33 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 100 mM imidazole pH 7, 20-26 % PEG 3,000, 3.5 mM nitrofurantoin, 20% DMSO |
