4KNE
Crystal structure of dihydrofolate reductase from Mycobacterium tuberculosis in complex with cycloguanil
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-11-28 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.006 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 33.000, 63.900, 78.300 |
Unit cell angles | 90.00, 100.88, 90.00 |
Refinement procedure
Resolution | 29.504 - 2.000 |
R-factor | 0.2101 |
Rwork | 0.207 |
R-free | 0.27000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.342 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER |
Refinement software | PHENIX (1.7.3_928) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 76.892 | 29.504 | 2.110 |
High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
Rmerge | 0.128 | 0.338 | |
Total number of observations | 2585 | 11639 | |
Number of reflections | 20839 | ||
<I/σ(I)> | 6.5 | 3.7 | 2.2 |
Completeness [%] | 96.9 | 90.5 | 97.4 |
Redundancy | 3.9 | 4.1 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 8% PEG 4000, pH 7.0, VAPOR DIFFUSION, SITTING DROP |