4M4U
Structural evaluation D84A mutant of the aspergillus fumigatus kdnase (sialidase)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-08-04 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 75.940, 57.870, 94.610 |
Unit cell angles | 90.00, 99.91, 90.00 |
Refinement procedure
Resolution | 12.390 - 1.840 |
R-factor | 0.1446 |
Rwork | 0.143 |
R-free | 0.17890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xcy |
RMSD bond length | 0.009 |
RMSD bond angle | 1.144 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.16) |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 12.393 | 12.393 | 1.940 |
High resolution limit [Å] | 1.840 | 5.820 | 1.840 |
Rmerge | 0.035 | 0.142 | |
Total number of observations | 8376 | 33141 | |
Number of reflections | 69554 | ||
<I/σ(I)> | 18.2 | 15.9 | 5.4 |
Completeness [%] | 98.9 | 89.8 | 94.4 |
Redundancy | 3.9 | 4 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 20% (w/v) PEG 3350, 0.2M Sodium nitrate, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 293K |