4IU4
Crystal structure of Leishmania mexicana arginase in complex with inhibitor BEC
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-04-18 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.075 |
Spacegroup name | H 3 |
Unit cell lengths | 88.462, 88.462, 113.963 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 1.800 |
R-factor | 0.1614 |
Rwork | 0.161 |
R-free | 0.19320 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ity |
RMSD bond length | 0.007 |
RMSD bond angle | 1.400 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.099 | 0.525 |
Number of reflections | 30860 | |
<I/σ(I)> | 16.515 | 3.455 |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 4.7 | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 3 uL protein solution (7.0 mg/mL delta-12-LmARG, 45 mM bicine, pH 8.5, 10 mM BEC, 90 uM manganese chloride, 4.5% v/v glycerol, 1.8 mM BME) + 3 uL precipitant solution (0.1 M HEPES, pH 7.5, 12% w/v PEG3350) equilibrated against 500 uL precipitant solution, VAPOR DIFFUSION, SITTING DROP, temperature 298K |