5TYP
alpha-esterase-7 in complex with (3-bromo-4-methylphenyl)boronic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-09-27 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 48.464, 101.796, 224.651 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.715 - 1.880 |
| R-factor | 0.2234 |
| Rwork | 0.220 |
| R-free | 0.28330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ch3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.163 |
| 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] | 37.700 | 1.920 |
| High resolution limit [Å] | 1.880 | 1.880 |
| Rmerge | 0.160 | 2.500 |
| Number of reflections | 45621 | |
| <I/σ(I)> | 11.9 | 1.1 |
| Completeness [%] | 99.9 | 98.3 |
| Redundancy | 13.4 | 10.9 |
| CC(1/2) | 0.398 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.2 | 292 | 100 mM sodium acetate pH 5.2, 19% PEG 550 MME |
