5O5U
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a urea based inhibitor PSMA 1027
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-01-12 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 101.790, 130.412, 159.097 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.570 - 1.530 |
| R-factor | 0.15682 |
| Rwork | 0.157 |
| R-free | 0.17052 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bi1 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.820 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.130 | 1.550 |
| High resolution limit [Å] | 1.530 | 1.530 |
| Rmerge | 0.053 | 0.948 |
| Rpim | 0.026 | 0.451 |
| Number of reflections | 157677 | 7245 |
| <I/σ(I)> | 13.7 | 1.8 |
| Completeness [%] | 99.1 | 92.7 |
| Redundancy | 5.2 | 5.2 |
| CC(1/2) | 0.999 | 0.802 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 33 % (v/v) pentaerythritol propoxylate PO/OH 5/4, 2 % (w/v) PEG 3350, 100 mM Tris-HCl. |
