3TQ9
Structure of the dihydrofolate reductase (folA) from Coxiella burnetii in complex with methotrexate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X4C |
| Synchrotron site | NSLS |
| Beamline | X4C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-10-28 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.250, 37.193, 53.003 |
| Unit cell angles | 90.00, 107.66, 90.00 |
Refinement procedure
| Resolution | 25.730 - 2.300 |
| R-factor | 0.2181 |
| Rwork | 0.216 |
| R-free | 0.26590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Unliganded CBU_1993 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.328 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 2.340 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 7154 | |
| <I/σ(I)> | 19 | 3.5 |
| Completeness [%] | 85.9 | 50 |
| Redundancy | 3.4 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 100 mM HEPES, pH 7.5 25% PEG 6000 , VAPOR DIFFUSION, SITTING DROP, temperature 298K |
