5OM6
Crystal structure of Alpha1-antichymotrypsin variant DBS-I-allo2: a MMP9-cleavable drug-binding serpin for doxycycline
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-09-15 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 75.803, 73.921, 78.320 |
| Unit cell angles | 90.00, 99.69, 90.00 |
Refinement procedure
| Resolution | 38.601 - 1.849 |
| R-factor | 0.1954 |
| Rwork | 0.194 |
| R-free | 0.23830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.829 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.601 | 1.960 |
| High resolution limit [Å] | 1.849 | 1.850 |
| Rmeas | 0.068 | 0.748 |
| Number of reflections | 72070 | 11566 |
| <I/σ(I)> | 15.2 | 2.1 |
| Completeness [%] | 98.7 | 98.4 |
| Redundancy | 3.8 | 3.7 |
| CC(1/2) | 0.999 | 0.766 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M citric acid pH 3.5, 25 % w/v PEG 3350 |
