4XW2
Structural basis for simvastatin competitive antagonism of complement receptor 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX II BEAMLINE I911-3 |
| Synchrotron site | MAX II |
| Beamline | I911-3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-05-30 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.380, 57.690, 58.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.200 - 2.001 |
| R-factor | 0.1916 |
| Rwork | 0.189 |
| R-free | 0.23170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ido |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.052 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.200 | 2.100 | |
| High resolution limit [Å] | 2.000 | 30.000 | 2.000 |
| Rmerge | 0.111 | 0.583 | |
| Rmeas | 0.118 | 0.619 | |
| Total number of observations | 120240 | ||
| Number of reflections | 13336 | 1738 | |
| <I/σ(I)> | 18.96 | 4.14 | |
| Completeness [%] | 99.6 | 97.9 | |
| Redundancy | 9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.2 M sodium malonate pH 7.0, 20% (w/v) PEG 3350 |
