3HP4
Crystal structure of psychrotrophic esterase EstA from Pseudoalteromonas sp. 643A inhibited by monoethylphosphonate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-08-08 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 83.820, 83.820, 130.950 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 1.350 |
| R-factor | 0.1731 |
| Rwork | 0.172 |
| R-free | 0.18867 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ivn |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.856 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.400 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.069 | 0.680 |
| Number of reflections | 60202 | |
| <I/σ(I)> | 38.751 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 14 | 11.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | Protein solution: 15 mg/ml Protein, 20 mM HEPES pH 7.5, 250 mM NaCl, 5 % Glycerol. Well solution: 1.6 M Na/K phosphate, 100 mM HEPES pH 7.5. Both solutions mixed 1:1 in drops, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
