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 |