3QLQ
Crystal structure of Concanavalin A bound to an octa-alpha-mannosyl-octasilsesquioxane cluster
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X6A |
Synchrotron site | NSLS |
Beamline | X6A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-03-05 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 0.95370 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.890, 63.680, 125.800 |
Unit cell angles | 90.00, 93.23, 90.00 |
Refinement procedure
Resolution | 31.840 - 1.700 |
R-factor | 0.21942 |
Rwork | 0.218 |
R-free | 0.24832 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1scr |
RMSD bond length | 0.024 |
RMSD bond angle | 1.986 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 31.840 | 1.790 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.076 | 0.657 |
Number of reflections | 100001 | |
<I/σ(I)> | 13.9 | 2.3 |
Completeness [%] | 96.1 | 88 |
Redundancy | 6.2 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 294.15 | 12% PEG 2K MME, 1mM Manganese Chloride, 1mM Calcium Chloride, 100mM HEPES pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 294.15K |