2XNW
XPT-PBUX C74U RIBOSWITCH FROM B. SUBTILIS BOUND TO A TRIAZOLO- TRIAZOLE-DIAMINE LIGAND IDENTIFIED BY VIRTUAL SCREENING
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-12 |
| Detector | ADSC CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 135.895, 35.380, 42.197 |
| Unit cell angles | 90.00, 92.19, 90.00 |
Refinement procedure
| Resolution | 67.900 - 1.500 |
| R-factor | 0.21509 |
| Rwork | 0.213 |
| R-free | 0.24412 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2g9c |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.686 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 67.880 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.060 | 0.380 |
| Number of reflections | 30250 | |
| <I/σ(I)> | 18 | 2.3 |
| Completeness [%] | 93.1 | 97.9 |
| Redundancy | 2.6 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 22.5% PEG 4000, 10MM K-HEPES PH 7.5, 12MM COBALT HEXAMMINE, 560MM AMMONIUM ACETATE |
