4XR9
Crystal structure of CalS8 from Micromonospora echinospora cocrystallized with NAD and TDP-glucose
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-08-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979152 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 70.682, 87.040, 70.660 |
| Unit cell angles | 90.00, 103.59, 90.00 |
Refinement procedure
| Resolution | 28.190 - 1.950 |
| R-factor | 0.1728 |
| Rwork | 0.171 |
| R-free | 0.20460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3gg2 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.740 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.980 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.072 | 0.722 |
| Number of reflections | 60172 | |
| <I/σ(I)> | 22.1 | 2.22 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 3.9 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 297 | 4.51 mM TDP-glucose, 4.51 mM NAD, 16% PEG 4000, 0.1 M TRIS pH 8.5, 0.2 M magnesium chloride |
