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 |