6H1I
Crystal structure of human Pirin in complex with bisamide compound 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-12-02 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.965 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.054, 67.152, 107.244 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.900 - 1.690 |
| R-factor | 0.18 |
| Rwork | 0.178 |
| R-free | 0.22400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5jct |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.150 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.900 | 1.720 |
| High resolution limit [Å] | 1.690 | 1.690 |
| Rmerge | 0.120 | 1.446 |
| Number of reflections | 33746 | 1702 |
| <I/σ(I)> | 7.7 | 1.2 |
| Completeness [%] | 97.3 | 98.4 |
| Redundancy | 4.3 | 4.5 |
| CC(1/2) | 0.986 | 0.375 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 1 microliter of protein 50 mg/mL and 1 microliter of reservoir solution containing 0.1 M HEPES (pH 7.5), 8 % ethylene glycol, 20 % (w/v) PEG 8,000, placed over 200 microliters of reservoir solution |
