4OUK
Crystal structure of a C6-C4 SN3 inhibited 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 | 2007-08-05 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 4 |
| Unit cell lengths | 110.077, 110.077, 59.375 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.950 - 2.000 |
| R-factor | 0.18992 |
| Rwork | 0.188 |
| R-free | 0.22945 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4n5h |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.797 |
| Data reduction software | CrystalClear |
| Data scaling software | CrystalClear |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 38.950 |
| High resolution limit [Å] | 2.000 |
| Rmerge | 0.126 |
| Number of reflections | 23406 |
| <I/σ(I)> | 6.6 |
| Completeness [%] | 97.0 |
| Redundancy | 4.49 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 1.0M Ammonium dihydrogen phosphate, 0.1 Tris HCl pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
