3GFA
Crystal structure of a putative nitroreductase in complex with fmn (cd3205) from clostridium difficile 630 at 1.35 A resolution
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-11-14 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.91162,0.97831,0.97870 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 73.336, 109.891, 60.635 |
| Unit cell angles | 90.00, 104.84, 90.00 |
Refinement procedure
| Resolution | 29.988 - 1.350 |
| R-factor | 0.135 |
| Rwork | 0.134 |
| R-free | 0.15700 |
| Structure solution method | MAD |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.504 |
| 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] | 29.988 | 29.990 | 1.390 |
| High resolution limit [Å] | 1.350 | 6.040 | 1.350 |
| Rmerge | 0.082 | 0.066 | 0.496 |
| Total number of observations | 4089 | 18207 | |
| Number of reflections | 99649 | ||
| <I/σ(I)> | 3.938 | 8.2 | 1.5 |
| Completeness [%] | 98.2 | 99.2 | 81.9 |
| Redundancy | 3.7 | 3.5 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 3.7 | 277 | 43.1000% 2-methyl-2,4-pentanediol, 0.1M phosphate-citrate pH 3.7, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
