5HI6
The high resolution structure of dihydrofolate reductase from Yersinia pestis complex with methotrexate as closed form
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-12-09 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9791208 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.151, 60.623, 109.942 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.689 - 2.051 |
| R-factor | 0.1774 |
| Rwork | 0.175 |
| R-free | 0.22330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3q1h |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.551 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.090 |
| High resolution limit [Å] | 2.050 | 5.560 | 2.050 |
| Rmerge | 0.121 | 0.070 | 0.566 |
| Rmeas | 0.131 | 0.076 | 0.635 |
| Rpim | 0.049 | 0.030 | 0.280 |
| Total number of observations | 140157 | ||
| Number of reflections | 19073 | ||
| <I/σ(I)> | 9 | ||
| Completeness [%] | 99.3 | 99.3 | 92 |
| Redundancy | 7.3 | 7 | 4.9 |
| CC(1/2) | 0.989 | 0.795 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 297 | 0.2 M Calcium chloride, 0.1M HEPES, 30 % PEG4000 |
