7FQI
Crystal Structure of human Legumain in complex with (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[1-[4-[(2,4-difluorophenyl)methoxy]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 | 2021-03-22 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.99982 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 229.510, 67.093, 79.120 |
Unit cell angles | 90.00, 100.63, 90.00 |
Refinement procedure
Resolution | 70.370 - 1.450 |
R-factor | 0.1679 |
Rwork | 0.167 |
R-free | 0.18910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.009 |
RMSD bond angle | 1.518 |
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] | 70.370 | 70.370 | 1.490 |
High resolution limit [Å] | 1.450 | 6.480 | 1.450 |
Rmerge | 0.052 | 0.024 | 2.614 |
Rmeas | 0.062 | 0.028 | 3.096 |
Total number of observations | 715549 | ||
Number of reflections | 207573 | 2433 | 15258 |
<I/σ(I)> | 9.71 | 41.73 | 0.4 |
Completeness [%] | 99.3 | 98.7 | 98.9 |
Redundancy | 3.447 | 3.392 | 3.422 |
CC(1/2) | 0.999 | 0.999 | 0.168 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | 23.4mg/mL deglycosylated 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 25% v/v PEG smear broad, 0.1M Bicine/NaOH pH 9.0, 10% v/v 2-Propanol, total volume 200nL |