7FQJ
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 | 2021-03-23 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.99982 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 229.393, 66.570, 79.108 |
Unit cell angles | 90.00, 100.93, 90.00 |
Refinement procedure
Resolution | 112.620 - 1.700 |
R-factor | 0.171 |
Rwork | 0.169 |
R-free | 0.20100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | INHOUSE MODEL |
RMSD bond length | 0.008 |
RMSD bond angle | 1.443 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 112.620 | 1.740 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.076 | 2.079 |
Number of reflections | 128574 | |
<I/σ(I)> | 8.32 | 0.49 |
Completeness [%] | 99.0 | 98.7 |
Redundancy | 3.02 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 293 | 25.7mg/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 high, 0.15M Li2SO4, 0.05M MgCL2, 0.1M HEPES/NaOH pH 7.8, total volume 200nL |