4IIM
Crystal structure of the Second SH3 Domain of ITSN1 bound with a synthetic peptide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-07-29 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.048, 51.393, 69.260 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.120 - 1.800 |
| R-factor | 0.1902 |
| Rwork | 0.188 |
| R-free | 0.24290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1j3t |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.359 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP (11.0) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 4.880 | 1.800 |
| Rmerge | 0.030 | 0.016 | 0.345 |
| Number of reflections | 13540 | ||
| <I/σ(I)> | 28.7 | ||
| Completeness [%] | 95.8 | 98.6 | 93.7 |
| Redundancy | 7.6 | 6.5 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 1.2 M NaCitrate and 0.1 M Tris, pH 8.5, vapor diffusion hanging drop, temperature 291K |
