7FQK
Crystal Structure of human Legumain in complex with (2S)-N-[(3S)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-04-26 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.99991 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 102.489, 102.489, 330.991 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 87.130 - 1.970 |
R-factor | 0.1959 |
Rwork | 0.194 |
R-free | 0.23250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.018 |
RMSD bond angle | 1.773 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 87.130 | 87.130 | 2.020 |
High resolution limit [Å] | 1.970 | 8.810 | 1.970 |
Rmerge | 0.531 | 0.045 | 19.236 |
Rmeas | 0.552 | 0.047 | 19.961 |
Total number of observations | 1705797 | ||
Number of reflections | 125523 | 1668 | 9103 |
<I/σ(I)> | 4.82 | 34.61 | 0.04 |
Completeness [%] | 99.8 | 99.7 | 99.7 |
Redundancy | 13.59 | 11.836 | 13.942 |
CC(1/2) | 0.996 | 1.000 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 28.5mg/mL protein in 25mM HEPES/NaOH pH7, 300 mM NaCl, 200mM Trehalose incubated with 10-fold excess of ligand, then mixed 50-70% with 50-30% reservoir consisting of 20% v/v PEG smear broad, 0.1M MES/NaOH pH 6.5, total volume 200nL |