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 |