4DN2
CRYSTAL STRUCTURE OF putative Nitroreductase from Geobacter metallireducens GS-15
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-02-03 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9791 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.884, 64.161, 61.384 |
| Unit cell angles | 90.00, 98.14, 90.00 |
Refinement procedure
| Resolution | 19.970 - 1.500 |
| R-factor | 0.1542 |
| Rwork | 0.152 |
| R-free | 0.19390 |
| Structure solution method | SAD |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.214 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | SHELX |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.530 |
| High resolution limit [Å] | 1.500 | 4.070 | 1.500 |
| Rmerge | 0.049 | 0.030 | 0.938 |
| Number of reflections | 104230 | ||
| <I/σ(I)> | 10 | ||
| Completeness [%] | 95.7 | 95.9 | 55.6 |
| Redundancy | 2.3 | 2.4 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.2 | 298 | 0.2M NaCl, 0.1M Na2HPO4:citric acid, pH 4.2, 20% PEG8000, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
