3TDM
Computationally designed TIM-barrel protein, HalfFLR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-11-21 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 43 |
| Unit cell lengths | 60.493, 60.493, 140.200 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.980 - 2.400 |
| R-factor | 0.244 |
| Rwork | 0.242 |
| R-free | 0.28800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | COMPUTATIONAL MODEL |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.139 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.980 | 2.440 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.074 | 0.320 |
| Number of reflections | 19865 | |
| <I/σ(I)> | 33.66 | 8.48 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 15 | 12.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 4.2 | 291 | 20% PEG 1000, 0.1M SODIUM CITRATE, 0.1M AMMONIUM CHLORIDE, pH 4.2, Microbatch, temperature 291K |
