4XSM
Crystal structure of D-tagatose 3-epimerase C66S from Pseudomonas cichorii in complex with D-talitol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2014-12-05 |
| Detector | RIGAKU RAXIS VII |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.430, 127.030, 98.830 |
| Unit cell angles | 90.00, 101.33, 90.00 |
Refinement procedure
| Resolution | 25.680 - 2.300 |
| R-factor | 0.252 |
| Rwork | 0.245 |
| R-free | 0.30700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qul |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.400 |
| Data reduction software | d*TREK (9.4SSI) |
| Data scaling software | CrystalClear |
| Phasing software | MOLREP |
| Refinement software | CNS (1.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 25.680 | 25.680 | 2.380 |
| High resolution limit [Å] | 2.300 | 4.940 | 2.300 |
| Rmerge | 0.190 | 0.084 | 0.498 |
| Total number of observations | 106443 | 10800 | 10406 |
| Number of reflections | 54404 | ||
| <I/σ(I)> | 2.7 | 6.5 | 1.2 |
| Completeness [%] | 96.7 | 97 | 95 |
| Redundancy | 1.94 | 1.91 | 1.95 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 6-9% PEG4000, 0.1M Sodium acetate |
