4MHY
Crystal structure of a glutaminyl cyclase from Ixodes scapularis in complex with PBD150
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 4.2.2 |
| Synchrotron site | ALS |
| Beamline | 4.2.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-12-05 |
| Detector | NOIR-1 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.977, 71.075, 80.065 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.380 |
| R-factor | 0.15495 |
| Rwork | 0.153 |
| R-free | 0.18415 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2afm |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.169 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.430 |
| High resolution limit [Å] | 1.380 | 1.380 |
| Rmerge | 0.071 | 0.732 |
| Number of reflections | 64300 | |
| <I/σ(I)> | 31.3 | 2.8 |
| Completeness [%] | 99.1 | 99.5 |
| Redundancy | 5.6 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 10% (w/v) PEG 8000, 8% (v/v) ethylene glycol, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
