3P67
T26S mutant of pentaerythritol tetranitrate reductase containing a bound acetate molecule
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2008-05-10 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.542 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.919, 69.063, 88.871 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 16.350 - 1.500 |
R-factor | 0.147 |
Rwork | 0.146 |
R-free | 0.17060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1h50 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.212 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.21) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 54.554 | 16.476 | 1.580 |
High resolution limit [Å] | 1.500 | 4.740 | 1.500 |
Rmerge | 0.054 | 0.040 | 0.164 |
Rmeas | 0.045 | 0.188 | |
Rpim | 0.020 | 0.089 | |
Total number of observations | 8587 | 35233 | |
Number of reflections | 56705 | ||
<I/σ(I)> | 19.6 | 35.7 | 6.3 |
Completeness [%] | 99.8 | 96.1 | 100 |
Redundancy | 4.5 | 4.6 | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 293 | 100mM sodium cacodylate, 100 mM sodium acetate, 16-18% isopropanol, pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K |