5O5R
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a urea based inhibitor PSMA 1023
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 PILATUS 6M |
| Wavelength(s) | 0.918 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 101.512, 130.203, 159.160 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.130 - 1.650 |
| R-factor | 0.1262 |
| Rwork | 0.124 |
| R-free | 0.15989 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3BI1.pdb |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.563 |
| 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 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.055 | 0.953 |
| Rpim | 0.029 | 0.493 |
| Number of reflections | 125247 | 5979 |
| <I/σ(I)> | 15.4 | 1.7 |
| Completeness [%] | 99.1 | 96.4 |
| Redundancy | 4.5 | 4.6 |
| CC(1/2) | 0.999 | 0.762 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293.15 | 34 % (v/v) pentaerythritol propoxylate PO/OH 5/4, 2 % (w/v) PEG 3350, 100 mM Tris-HCl, pH 8.0. |
