2Y31
Simocyclinone C4 bound form of TetR-like repressor SimR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-01-29 |
| Detector | ADSC CCD |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 86.570, 86.570, 349.861 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 74.970 - 2.300 |
| R-factor | 0.20019 |
| Rwork | 0.198 |
| R-free | 0.24612 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2y2z |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.576 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0091) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 63.060 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.110 | 0.370 |
| Number of reflections | 34449 | |
| <I/σ(I)> | 15.4 | 5.4 |
| Completeness [%] | 97.3 | 98.5 |
| Redundancy | 8.4 | 8.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | HANGING DROP VAPOUR DIFFUSION. PROTEIN AT 5MG/ML PLUS EXCESS LIGAND IN 25MM TRIS-HCL PH8.4, 300MM NACL MIXED WITH 28% PEG 400, 0.2M CALCIUM CHLORIDE 0.1M HEPES PH7.5 IN 1 TO 1 RATIO |
