3GAG
Crystal structure of a nitroreductase-like protein (smu.346) from streptococcus mutans at 1.70 A resolution
Experimental procedure
| Experimental method | SAD |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-10-11 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97953 |
| Spacegroup name | P 1 |
| Unit cell lengths | 49.112, 52.478, 93.105 |
| Unit cell angles | 88.13, 80.35, 62.14 |
Refinement procedure
| Resolution | 29.591 - 1.700 |
| R-factor | 0.154 |
| Rwork | 0.152 |
| R-free | 0.18800 |
| Structure solution method | SAD |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.561 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.5) |
| Phasing software | SOLVE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.591 | 29.591 | 1.740 |
| High resolution limit [Å] | 1.700 | 7.600 | 1.700 |
| Rmerge | 0.108 | 0.083 | 0.471 |
| Total number of observations | 3631 | 13300 | |
| Number of reflections | 81270 | ||
| <I/σ(I)> | 4.449 | 6.2 | 1.6 |
| Completeness [%] | 91.3 | 97.8 | 53.4 |
| Redundancy | 3.9 | 3.7 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 277 | NANODROP, 0.160M (NH4)2SO4, 20.0% Glycerol, 20.0% PEG 4000, 0.1M Acetate pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
