3E1V
H. influenzae beta-carbonic anhydrase, variant D44N
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-01-13 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 81.574, 81.574, 187.846 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.840 - 2.800 |
| R-factor | 0.196 |
| Rwork | 0.194 |
| R-free | 0.23300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2a8d |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.349 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.25) |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 74.824 | 29.230 | 2.950 |
| High resolution limit [Å] | 2.800 | 8.850 | 2.800 |
| Rmerge | 0.090 | 0.031 | 0.341 |
| Total number of observations | 8701 | 13437 | |
| Number of reflections | 16060 | ||
| <I/σ(I)> | 19.4 | 20.4 | 2.3 |
| Completeness [%] | 98.5 | 97 | 97.4 |
| Redundancy | 10.1 | 14.8 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 295 | 0.1 M MES, 0.8 M sodium acetate, pH 6.5, vapor diffusion, hanging drop, temperature 295K |
