1BZH
Cyclic peptide inhibitor of human PTP1B
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | MAR scanner 345 mm plate |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.690, 86.820, 52.000 |
| Unit cell angles | 90.00, 96.91, 90.00 |
Refinement procedure
| Resolution | 8.000 - 2.100 |
| R-factor | 0.211 * |
| Rwork | 0.196 |
| R-free | 0.26200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2hnp |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.034 |
| Data reduction software | DENZO |
| Data scaling software | CCP4 ((SCALA)) |
| Phasing software | AMoRE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 8.000 | 2.210 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.029 | 0.074 |
| Total number of observations | 46108 * | |
| Number of reflections | 15934 | |
| <I/σ(I)> | 13.7 | 8.8 |
| Completeness [%] | 78.1 | 55.7 |
| Redundancy | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 8 | 4 * | pH 8.0 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | PEG4000 | 16 (%(w/v)) | |
| 2 | 1 | reservoir | 0.2 (M) | ||
| 3 | 1 | reservoir | HEPES | 0.1 (M) | |
| 4 | 1 | drop | protein | 10 (mg/ml) | |
| 5 | 1 | drop | FOMT | 5 (mM) |
