6NDD
RHODOCETIN IN COMPLEX WITH THE INTEGRIN ALPHA2-A DOMAIN WITH MANGANESE BOUND
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 | 130.712, 130.712, 251.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.010 - 3.050 |
| R-factor | 0.2197 |
| Rwork | 0.217 |
| R-free | 0.27350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5thp |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.434 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 130.712 | 47.969 | 3.210 |
| High resolution limit [Å] | 3.050 | 9.640 | 3.050 |
| Rmerge | 0.034 | 0.516 | |
| Rmeas | 0.125 | 0.038 | 0.574 |
| Rpim | 0.054 | 0.016 | 0.246 |
| Total number of observations | 401086 | ||
| Number of reflections | 79819 | 2479 | 11697 |
| <I/σ(I)> | 11.8 | 18.8 | 1.5 |
| Completeness [%] | 99.6 | 95.5 | 100 |
| Redundancy | 5 | 4.5 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 0.1 M TRIS, 2.65 M AMMONIUM SULPHATE |
