4R6N
Jacalin-carbohydrate interactions. Distortion of the ligand as a determinant of affinity
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2013-12-25 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.531, 80.896, 63.209 |
Unit cell angles | 90.00, 108.08, 90.00 |
Refinement procedure
Resolution | 60.090 - 1.670 |
R-factor | 0.1729 |
Rwork | 0.170 |
R-free | 0.22097 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ku8 |
RMSD bond length | 0.020 |
RMSD bond angle | 2.038 |
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] | 60.090 | 45.960 | 1.770 |
High resolution limit [Å] | 1.670 | 5.310 | 1.680 |
Number of reflections | 62327 | ||
<I/σ(I)> | 10.8 | 27.3 | 2.3 |
Completeness [%] | 97.1 | 99.3 | 92.3 |
Redundancy | 5.7 | 7.3 | 1.8 |
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 |