4MRE
Crystal structure of the murine CD44 hyaluronan binding domain complex with a small molecule
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-07-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 30.863, 82.242, 32.074 |
| Unit cell angles | 90.00, 117.66, 90.00 |
Refinement procedure
| Resolution | 41.120 - 1.580 |
| R-factor | 0.1855 |
| Rwork | 0.183 |
| R-free | 0.22340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2jcp |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.530 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.120 | 41.121 | 1.670 |
| High resolution limit [Å] | 1.580 | 5.000 | 1.580 |
| Rmerge | 0.061 | 0.043 | 0.201 |
| Total number of observations | 1813 | 8149 | |
| Number of reflections | 18681 | ||
| <I/σ(I)> | 18.9 | 13 | 2.8 |
| Completeness [%] | 96.3 | 90.7 | 93.6 |
| Redundancy | 3.3 | 3.1 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 30% PEG MME 5000, 100 mM MES, 200 mM (NH4)2SO4, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
