4P08
Engineered thermostable dimeric cocaine esterase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2013-03-05 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 106.647, 106.647, 220.532 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 33.280 - 2.341 |
| R-factor | 0.1791 |
| Rwork | 0.177 |
| R-free | 0.22080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.893 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.420 |
| High resolution limit [Å] | 2.340 | 5.040 | 2.340 |
| Rmerge | 0.161 | 0.058 | |
| Total number of observations | 561710 | ||
| Number of reflections | 32017 | ||
| <I/σ(I)> | 6.1 | ||
| Completeness [%] | 99.7 | 99.5 | 97.4 |
| Redundancy | 17.5 | 19.1 | 9.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 293 | 0.1 M phosphate-citrate (pH 4.2), 1.6 M sodium dihydrogen phosphate, and 0.4 M di-potassium hydrogen phosphate (JCSG IV # 94) |
