3E39
Crystal structure of a putative nitroreductase in complex with fmn (dde_0787) from desulfovibrio desulfuricans subsp. at 1.70 A resolution
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-07-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.918370,0.979421,0.979155 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.780, 67.990, 99.740 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.094 - 1.700 |
| R-factor | 0.166 |
| Rwork | 0.165 |
| R-free | 0.20100 |
| Structure solution method | MAD |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.524 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | SHELX |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 28.094 | 28.094 | 1.760 |
| High resolution limit [Å] | 1.700 | 3.660 | 1.700 |
| Rmerge | 0.078 | 0.029 | 0.461 |
| Number of reflections | 36111 | 6514 | 6694 |
| <I/σ(I)> | 8.85 | 23.9 | 1.8 |
| Completeness [%] | 96.9 | 94 | 99 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 277 | 40.0000% PEG-400, 0.1M Acetate pH 4.5, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K, VAPOR DIFFUSION, SITTING DROP |
