5LU9
Crystal structure of YVAD-cmk bound human legumain (AEP) in complex with compound 11
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-05-07 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.873 |
Spacegroup name | P 42 |
Unit cell lengths | 64.390, 64.390, 79.330 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.500 - 2.270 |
R-factor | 0.245 |
Rwork | 0.244 |
R-free | 0.27300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4awa |
RMSD bond length | 0.006 |
RMSD bond angle | 1.080 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.500 | 2.300 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.120 | 0.710 |
Number of reflections | 16546 | |
<I/σ(I)> | 3.3 | 3.3 |
Completeness [%] | 100.0 | 100 |
Redundancy | 9.9 | 9.3 |
CC(1/2) | 0.840 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M HEPES PH 7.5, 0.2 M LITHIUM SULFATE MONOHYDRATE, 25 % PEG 3350, VAPOR DIFFUSION, SITTING DROP |