5CBM
Crystal structure of PfA-M17 with virtual ligand inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-04-23 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 174.092, 177.728, 230.981 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.976 - 2.300 |
R-factor | 0.1848 |
Rwork | 0.182 |
R-free | 0.23460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3kqz |
RMSD bond length | 0.008 |
RMSD bond angle | 1.088 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.8) |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.980 | 48.980 | 2.340 |
High resolution limit [Å] | 2.300 | 12.600 | 2.300 |
Rmerge | 0.482 | 0.066 | 3.636 |
Rpim | 0.182 | 0.026 | 1.371 |
Total number of observations | 2509800 | 15266 | 122968 |
Number of reflections | 315610 | ||
<I/σ(I)> | 4.9 | 11.5 | 1.1 |
Completeness [%] | 99.9 | 98.4 | 99.7 |
Redundancy | 8 | 7.3 | 8 |
CC(1/2) | 0.982 | 0.994 | 0.446 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 40% (v/v) PEG 400, 0.1 M Tris pH 8.5, 0.2 M Li2SO4 |