5WCN
Structure of a bacterial polysialyltransferase in complex with CDP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08B1-1 |
Synchrotron site | CLSI |
Beamline | 08B1-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-16 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 1.07253 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 78.275, 78.275, 303.581 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 45.230 - 3.000 |
R-factor | 0.19687 |
Rwork | 0.194 |
R-free | 0.25353 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.568 |
Data reduction software | xia2 |
Data scaling software | xia2 (0.5.31) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.230 | 45.230 | 3.180 |
High resolution limit [Å] | 3.000 | 9.000 | 3.000 |
Rmerge | 0.139 | 0.058 | 1.062 |
Rmeas | 0.155 | 0.066 | 1.174 |
Rpim | 0.067 | 0.030 | 0.495 |
Total number of observations | 118669 | ||
Number of reflections | 22618 | ||
<I/σ(I)> | 8.8 | ||
Completeness [%] | 99.9 | 99 | 100 |
Redundancy | 5.2 | 4.4 | 5.5 |
CC(1/2) | 0.996 | 0.996 | 0.576 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 296 | 17% - 24% PEG3350 (v/v), 140 - 250 mM Mg2SO4 and 100 mM MES pH 7.2 |