3GR3
Crystal structure of a nitroreductase-like family protein (pnba, bh06130) from bartonella henselae str. houston-1 at 1.45 A resolution
Experimental procedure
Experimental method | MAD |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-12-07 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.91162,0.97978 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 47.064, 94.778, 103.945 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.094 - 1.450 |
R-factor | 0.147 |
Rwork | 0.146 |
R-free | 0.17000 |
Structure solution method | MAD |
RMSD bond length | 0.018 |
RMSD bond angle | 1.658 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.5) |
Phasing software | SHELX |
Refinement software | REFMAC (5.5.0053) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 28.094 | 28.090 | 1.490 |
High resolution limit [Å] | 1.450 | 6.480 | 1.450 |
Rmerge | 0.091 | 0.044 | 0.655 |
Total number of observations | 3406 | 21706 | |
Number of reflections | 82675 | ||
<I/σ(I)> | 4.669 | 13.9 | 1.1 |
Completeness [%] | 99.4 | 98.6 | 98.3 |
Redundancy | 3.6 | 3.2 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 277 | 0.2000M ammonium acetate, 30.1360% polyethylene glycol 4000, 0.1M citric acid pH 5.0, NANODROP', VAPOR DIFFUSION, SITTING DROP, temperature 277K |