6ND8
RHODOCETIN IN COMPLEX WITH THE INTEGRIN ALPHA2-A DOMAIN AND BARIUM
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-06-27 |
| Detector | RIGAKU |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 41 |
| Unit cell lengths | 131.134, 131.134, 251.522 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.640 - 2.900 |
| R-factor | 0.2498 |
| Rwork | 0.247 |
| R-free | 0.30640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5thp |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.442 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | REFMAC (5.8.0238) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 131.134 | 48.056 | 3.060 |
| High resolution limit [Å] | 2.900 | 9.170 | 2.900 |
| Rmerge | 0.019 | 0.428 | |
| Rmeas | 0.114 | 0.023 | 0.512 |
| Rpim | 0.062 | 0.012 | 0.277 |
| Total number of observations | 305410 | ||
| Number of reflections | 92795 | 2906 | 13662 |
| <I/σ(I)> | 10.4 | 31.5 | 1.8 |
| Completeness [%] | 99.1 | 96.5 | 100 |
| Redundancy | 3.3 | 3.4 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 0.1 M TRIS, 2.65 M AMMONIUM SULPHATE |
