5TYN
alpha-esterase-7 in complex with [3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic 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 | 2015-04-14 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 49.705, 101.071, 222.604 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.228 - 1.531 |
| R-factor | 0.1951 |
| Rwork | 0.193 |
| R-free | 0.23290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ch3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.041 |
| 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] | 38.200 | 1.560 |
| High resolution limit [Å] | 1.530 | 1.530 |
| Rmerge | 0.160 | 1.600 |
| Number of reflections | 84196 | |
| <I/σ(I)> | 6.9 | 1 |
| Completeness [%] | 99.5 | 97.8 |
| Redundancy | 6.6 | 6.9 |
| CC(1/2) | 0.325 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 292 | 100 mM sodium acetate pH 5.0, 15% PEG 2000 MME |
