3OPF
Crystal structure of TTHA0988 in space group P212121
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44B2 |
| Synchrotron site | SPring-8 |
| Beamline | BL44B2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-12-01 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 74.505, 132.107, 177.833 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.050 - 1.950 |
| R-factor | 0.199 |
| Rwork | 0.197 |
| R-free | 0.23330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ore |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.107 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.980 |
| High resolution limit [Å] | 1.950 | 5.290 | 1.950 |
| Rmerge | 0.131 | 0.070 | 0.606 |
| Number of reflections | 111600 | ||
| <I/σ(I)> | 11.3 | 15.9 | 2.3 |
| Completeness [%] | 87.3 | 94.9 | 51.6 |
| Redundancy | 4.5 | 4.8 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 0.17M ammonium sulfate, 0.085M sodium cacodylate, 25.5% PEG 8000, 15% glycerol, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
