3S3S
Transglutaminase 2 in complex with a novel inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-10-21 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 71.439, 71.439, 310.340 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.034 - 2.301 |
| R-factor | 0.2299 |
| Rwork | 0.227 |
| R-free | 0.29650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2q3z |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.054 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.7_650)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.350 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 34641 | |
| <I/σ(I)> | 23.5 | 3.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 289 | 3.0 M Amm. sulfate, 0.1 M HEPES, VAPOR DIFFUSION, SITTING DROP, temperature 289K, pH 7.0 |
