3CL9
Structure of bifunctional TcDHFR-TS in complex with MTX
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.9998 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 121.050, 121.050, 260.760 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.780 - 3.300 |
| Rwork | 0.206 |
| R-free | 0.24901 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2h2q |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.322 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.780 | 3.420 |
| High resolution limit [Å] | 3.300 | 3.300 |
| Rmerge | 0.010 | 0.433 |
| Number of reflections | 14555 | |
| <I/σ(I)> | 9.6 | 3.2 |
| Completeness [%] | 97.5 | 99.5 |
| Redundancy | 5.1 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 295 | 17% 2-METHYL-2,4-PENTANEDIOL, 10% PEG 4000, 0.1M POTASSIUM CITRATE, PH 6.0, , VAPOR DIFFUSION, HANGING DROP, temperature 295K |
