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 |