2Y30
Simocyclinone D8 bound form of TetR-like repressor SimR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-09-12 |
| Detector | ADSC CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 147.370, 83.910, 45.470 |
| Unit cell angles | 90.00, 90.94, 90.00 |
Refinement procedure
| Resolution | 73.680 - 2.300 |
| R-factor | 0.20326 |
| Rwork | 0.200 |
| R-free | 0.27001 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2y2z |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.459 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0091) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.390 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.080 | 0.230 |
| Number of reflections | 23951 | |
| <I/σ(I)> | 10.3 | 3.3 |
| Completeness [%] | 97.0 | 83.4 |
| Redundancy | 2.9 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | HANGING DROP VAPOUR DIFFUSION. PROTEIN AT 5MG/ML PLUS EXCESS LIGAND IN 25MM TRIS-HCL PH8.4, 300MM NACL MIXED WITH 25% PEG 1000, 0.1M SODIUM ACETATE PH4.6 IN 1 TO 1 RATIO |
