7NE7
oligopeptidase B from S. proteomaculans with modified hinge region in complex with N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | KURCHATOV SNC BEAMLINE K4.4 |
| Synchrotron site | KURCHATOV SNC |
| Beamline | K4.4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-03-12 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.8 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 73.320, 101.100, 108.760 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.980 - 2.300 |
| R-factor | 0.1906 |
| Rwork | 0.188 |
| R-free | 0.23370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6TF5 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.645 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.980 | 2.360 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.057 | 0.240 |
| Number of reflections | 35505 | 2598 |
| <I/σ(I)> | 7.98 | 2.14 |
| Completeness [%] | 99.7 | 99.01 |
| Redundancy | 7.92 | 6.14 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 200 mM Lithium sulfate, 100 mM Bis-Tris pH 5.5, 23% PEG 3350, TCK |
