5TYM
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 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 | 49.145, 100.789, 223.966 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.017 - 1.840 |
| R-factor | 0.2309 |
| Rwork | 0.228 |
| R-free | 0.28720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ch3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.086 |
| 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] | 38.000 | 1.880 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rmerge | 2.480 | |
| Number of reflections | 48767 | |
| <I/σ(I)> | 12.4 | 1.1 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 11.9 | 10.9 |
| CC(1/2) | 0.326 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.1 | 292 | 100 mM sodium acetate pH 5.1, 15% PEG 550 MME |
