4M2X
Mycobacterium tuberculosis dihydrofolate reductase complexed with trimetrexate (TMQ)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 120 |
Detector technology | IMAGE PLATE |
Collection date | 2009-03-18 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.542 |
Spacegroup name | P 1 |
Unit cell lengths | 36.090, 64.838, 68.062 |
Unit cell angles | 93.48, 94.10, 100.25 |
Refinement procedure
Resolution | 30.856 - 2.260 |
Rwork | 0.197 |
R-free | 0.26140 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.680 |
Data reduction software | d*TREK (9.7 W8RSSI) |
Data scaling software | d*TREK (9.7 W8RSSI) |
Phasing software | MOLREP |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 67.700 | 67.700 | 2.340 |
High resolution limit [Å] | 2.260 | 4.870 | 2.260 |
Rmerge | 0.069 | 0.048 | 0.233 |
Total number of observations | 5507 | 5151 | |
Number of reflections | 27037 | ||
<I/σ(I)> | 7.2 | 15.1 | 2.4 |
Completeness [%] | 95.7 | 97.7 | 93.6 |
Redundancy | 1.96 | 1.96 | 1.95 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 289 | 15% PEG 6000, 100 mM sodium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 289K |