3SEM
SEM5 SH3 DOMAIN COMPLEXED WITH PEPTOID INHIBITOR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 123 |
| Detector technology | IMAGE PLATE |
| Collection date | 1997-04-01 |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 27.050, 68.530, 35.020 |
| Unit cell angles | 90.00, 93.86, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.200 |
| R-factor | 0.248 |
| Rwork | 0.248 |
| R-free | 0.31000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sem |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.124 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | X-PLOR (3.843) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.083 * | 0.434 * |
| Number of reflections | 61158 | |
| Completeness [%] | 90.5 | 64.2 |
| Redundancy | 4 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | unknown * | 8 | pH 8.0 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | 1 | ammonium phosphate | 50 (%sat) |
