6CWH
Crystal structure of SpaA-SLH in complex with 4,6-Pyr-beta-D-ManNAcOMe (P1)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-10-09 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 |
Unit cell lengths | 46.215, 72.239, 72.305 |
Unit cell angles | 86.73, 71.29, 71.40 |
Refinement procedure
Resolution | 40.000 - 2.000 |
R-factor | 0.1881 |
Rwork | 0.185 |
R-free | 0.23480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6cwc |
RMSD bond length | 0.016 |
RMSD bond angle | 1.605 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.000 | 40.000 | 2.030 |
High resolution limit [Å] | 2.000 | 5.420 | 2.000 |
Rmerge | 0.044 | 0.033 | 0.350 |
Rmeas | 0.056 | 0.044 | 0.446 |
Rpim | 0.035 | 0.028 | 0.273 |
Number of reflections | 53737 | ||
<I/σ(I)> | 13.8 | ||
Completeness [%] | 95.0 | 94 | 79.8 |
Redundancy | 2.4 | 2.4 | 2.2 |
CC(1/2) | 0.996 | 0.934 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 289 | 0.2 M sodium malonate, pH 7.0, 20% w/v PEG3350 |