5TYK
alpha-esterase-7 in complex with 3-chloro-4-[(2-fluorophenyl)methoxy]phenylborinic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-11-02 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 47.799, 100.792, 221.818 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.882 - 1.650 |
| R-factor | 0.1888 |
| Rwork | 0.187 |
| R-free | 0.22270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ch3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.094 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.900 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.130 | 2.200 |
| Number of reflections | 64943 | |
| <I/σ(I)> | 14.4 | 1.3 |
| Completeness [%] | 100.0 | 99.3 |
| Redundancy | 14 | 13.9 |
| CC(1/2) | 0.341 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 292 | 100 mM sodium acetate pH 5.0, 22% PEG 550 MME |
