4PO3
Crystal structure of a C4-C4 SN3 tributyrin phosphonate inhibited by ESTERASE B from LACTOBACILLUS RHAMNOSIS
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-002 |
| Temperature [K] | 110 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-07-20 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 4 |
| Unit cell lengths | 109.853, 109.853, 59.335 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.840 - 1.960 |
| R-factor | 0.16636 |
| Rwork | 0.164 |
| R-free | 0.20807 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4n5h |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.864 |
| Data reduction software | CrystalClear |
| Data scaling software | CrystalClear |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.840 | 1.490 |
| High resolution limit [Å] | 1.440 | 1.440 |
| Rmerge | 0.081 | 0.433 |
| Number of reflections | 24173 | |
| <I/σ(I)> | 7.3 | 1.4 |
| Completeness [%] | 89.2 | 25.5 |
| Redundancy | 3.73 | 1.26 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 297 | 1.0 ammonium phosphate, 0.1M TrisHCL, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 297K |
