4X7R
Crystal structure of S. aureus TarM G117R mutant in complex with Fondaparinux, alpha-GlcNAc-glycerol and UDP
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 | 2014-04-22 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 1.033 |
Spacegroup name | P 1 |
Unit cell lengths | 43.470, 92.140, 96.110 |
Unit cell angles | 65.89, 83.66, 84.12 |
Refinement procedure
Resolution | 87.480 - 2.150 |
R-factor | 0.1803 |
Rwork | 0.179 |
R-free | 0.19970 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.110 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | BUSTER |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 87.480 | 87.480 | 2.200 |
High resolution limit [Å] | 2.150 | 10.310 | 2.150 |
Rmerge | 0.078 | 0.049 | 0.505 |
Rpim | 0.045 | 0.030 | 0.376 |
Total number of observations | 276850 | 2523 | 13030 |
Number of reflections | 71890 | ||
<I/σ(I)> | 9.1 | 20.8 | 1.6 |
Completeness [%] | 97.9 | 98.2 | 96.7 |
Redundancy | 3.9 | 3.8 | 2.8 |
CC(1/2) | 0.997 | 0.995 | 0.737 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 MES pH 6.5, 10-14 % w/v PEG 20000 |