4R6Q
Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM14 |
Synchrotron site | ESRF |
Beamline | BM14 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-12-15 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.98 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.630, 81.960, 63.310 |
Unit cell angles | 90.00, 107.12, 90.00 |
Refinement procedure
Resolution | 28.020 - 1.600 |
R-factor | 0.18665 |
Rwork | 0.184 |
R-free | 0.22859 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ku8 |
RMSD bond length | 0.020 |
RMSD bond angle | 2.072 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 60.500 | 28.020 | 1.690 |
High resolution limit [Å] | 1.600 | 5.060 | 1.600 |
Number of reflections | 72829 | ||
<I/σ(I)> | 6.5 | 12.7 | 1.9 |
Completeness [%] | 96.7 | 97.9 | 95.3 |
Redundancy | 3.5 | 3.4 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 298 | 15% PEG 8000, 0.1M HEPES, pH 7.4, 10% (v/v) isopropanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K |